4-Ethylbenzenesulfonamide - CAS 138-38-5
Catalog: |
BB008745 |
Product Name: |
4-Ethylbenzenesulfonamide |
CAS: |
138-38-5 |
Synonyms: |
4-ethylbenzenesulfonamide; 4-ethylbenzenesulfonamide |
IUPAC Name: | 4-ethylbenzenesulfonamide |
Description: | 4-Ethylbenzenesulfonamide (CAS# 138-38-5) is a useful research chemical. |
Molecular Weight: | 185.24 |
Molecular Formula: | C8H11NO2S |
Canonical SMILES: | CCC1=CC=C(C=C1)S(=O)(=O)N |
InChI: | InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11) |
InChI Key: | MLTGAVXHWSDGIS-UHFFFAOYSA-N |
Boiling Point: | 63 °C |
Density: | 0.7227 g/cm3 |
Appearance: | White to off- white powder to crystal |
Storage: | Sealed in dry, Room Temperature |
LogP: | 2.67750 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362 |
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 |
20443227 | 20100515 | 3D-QSAR study of benzene sulfonamide analogs as carbonic anhydrase II inhibitors | Bioorganic & medicinal chemistry letters |
15686888 | 20050215 | QSAR studies on benzene sulfonamide carbonic anhydrase inhibitors: need of hydrophobic parameter for topological modeling of binding constants of sulfonamides to human CA-II | Bioorganic & medicinal chemistry letters |
Complexity: | 222 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 185.05104977 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 185.05104977 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 68.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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