2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid

C12H9ClN2O4S — CID 107089863

IUPAC2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2ccncc2)cc1Cl
InChIInChI=1S/C12H9ClN2O4S/c13-11-7-9(1-2-10(11)12(16)17)20(18,19)15-8-3-5-14-6-4-8/h1-7H,(H,14,15)(H,16,17)
InChIKeyGWTCCTUKSOOPCV-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.23
Rot. Bonds4

About 2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid

2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid (PubChem CID 107089863) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is 2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid
PubChem CID107089863
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC Name2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2ccncc2)cc1Cl
InChIInChI=1S/C12H9ClN2O4S/c13-11-7-9(1-2-10(11)12(16)17)20(18,19)15-8-3-5-14-6-4-8/h1-7H,(H,14,15)(H,16,17)
InChIKeyGWTCCTUKSOOPCV-UHFFFAOYSA-N
XLogP2.23
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid
CID 103710305
2,4-dichloro-5-(pyridin-4-ylsulfamoyl)benzoic acid
CID 29050395
2-chloro-4-[(2-chloro-3-pyridinyl)sulfamoyl]benzoic acid
CID 103710289
2-chloro-4-(1H-imidazol-2-ylsulfamoyl)benzoic acid
CID 107090081
2-chloro-4-[[3-(difluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 71870168
2-chloro-4-[(5-fluoro-2-pyridinyl)sulfamoyl]benzoic acid
CID 107090141
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate
CID 54677693
5-(pyridin-4-ylsulfamoyl)furan-2-carboxylic acid
CID 29077337
3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid
CID 107090121

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid (CID 107089863) is 2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2ccncc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid?
The InChIKey is GWTCCTUKSOOPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/c13-11-7-9(1-2-10(11)12(16)17)20(18,19)15-8-3-5-14-6-4-8/h1-7H,(H,14,15)(H,16,17).
What are the key properties of 2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid?
2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid has a molecular weight of 312.73 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(pyridin-4-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 107089863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).