5-(Dimethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic Acid - CAS 565171-01-9
Catalog: |
BB063115 |
Product Name: |
5-(Dimethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic Acid |
CAS: |
565171-01-9 |
Synonyms: |
5-(N,N-Dimethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic Acid |
IUPAC Name: | 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid |
Description: | 5-(Dimethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic Acid is a useful research chemical used in the preparation of heterocyclic compounds as bromodomain inhibitors. |
Molecular Weight: | 298.35 |
Molecular Formula: | C13H18N2O4S |
Canonical SMILES: | CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCCC2)C(=O)O |
InChI: | InChI=1S/C13H18N2O4S/c1-14(2)20(18,19)10-5-6-12(11(9-10)13(16)17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17) |
InChI Key: | DNSUUQZBMYTPIN-UHFFFAOYSA-N |
References: | Gerner, S. PCT Int. Appl. WO 2016016316, 487, (2016). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 452 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 298.09872823 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 298.09872823 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 86.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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