4-Chloro-3-nitrobenzenesulfonamide - CAS 97-09-6
Catalog: |
BB042033 |
Product Name: |
4-Chloro-3-nitrobenzenesulfonamide |
CAS: |
97-09-6 |
Synonyms: |
4-chloro-3-nitrobenzenesulfonamide; 4-chloro-3-nitrobenzenesulfonamide |
IUPAC Name: | 4-chloro-3-nitrobenzenesulfonamide |
Description: | 4-Chloro-3-nitrobenzenesulfonamide (CAS# 97-09-6) is a useful research chemical compound. |
Molecular Weight: | 236.63 |
Molecular Formula: | C6H5ClN2O4S |
Canonical SMILES: | C1=CC(=C(C=C1S(=O)(=O)N)[N+](=O)[O-])Cl |
InChI: | InChI=1S/C6H5ClN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13) |
InChI Key: | SPZGXONNVLTQDE-UHFFFAOYSA-N |
Boiling Point: | 427.9 °C at 760 mmHg |
Density: | 1.664 g/cm3 |
Appearance: | Solid |
Storage: | Inert atmosphere, Room Temperature |
MDL: | MFCD00035783 |
LogP: | 3.19990 |
Vapor Pressure: | 0.0000018 [mmHg] |
GHS Hazard Statement: | H315 (96.55%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21130650 | 20110101 | Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab initio MO calculations on their complex structures (II) | Bioorganic & medicinal chemistry letters |
15686889 | 20050215 | Novel use of chemical shift in NMR as molecular descriptor: a first report on modeling carbonic anhydrase inhibitory activity and related parameters | Bioorganic & medicinal chemistry letters |
15482943 | 20041115 | Topological modeling of lipophilicity, diuretic activity, and carbonic inhibition activity of benzene sulfonamides: a molecular connectivity approach | Bioorganic & medicinal chemistry letters |
11459640 | 20010723 | Nitrobenzene compounds inhibit expression of VCAM-1 | Bioorganic & medicinal chemistry letters |
Complexity: | 320 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 235.9658555 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 235.9658555 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 114 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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