4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid

C13H11ClN2O4S — CID 2411456

IUPAC4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1
InChIInChI=1S/C13H11ClN2O4S/c14-11-4-3-10(13(17)18)6-12(11)21(19,20)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2,(H,17,18)
InChIKeyDSZPBCFRGXJPKK-UHFFFAOYSA-N
MW326.76 g/mol
LogP1.91
Rot. Bonds5

About 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid

4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid (PubChem CID 2411456) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
PubChem CID2411456
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1
InChIInChI=1S/C13H11ClN2O4S/c14-11-4-3-10(13(17)18)6-12(11)21(19,20)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2,(H,17,18)
InChIKeyDSZPBCFRGXJPKK-UHFFFAOYSA-N
XLogP1.91
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 660168
6-(pyridin-3-ylmethylsulfamoyl)pyridine-3-carboxylic acid
CID 63872025
4-chloro-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 41042450
N-benzyl-5-(2-bromoacetyl)-2-chlorobenzenesulfonamide
CID 21316702
4-chloro-3-(pyridin-3-ylmethylsulfamoyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 41138635
3-(benzylsulfamoyl)-4-chloro-N-pyridin-2-ylbenzamide
CID 60589876
4-chloro-2-fluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 26947494
5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide
CID 9314912
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61282376
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
3,4-dichloro-2-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 6463677
3-(benzylsulfamoyl)-4-chloro-N-methoxybenzamide
CID 52563097

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid (CID 2411456) is 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1.
What is the InChIKey of 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid?
The InChIKey is DSZPBCFRGXJPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-11-4-3-10(13(17)18)6-12(11)21(19,20)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2,(H,17,18).
What are the key properties of 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid?
4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid has a molecular weight of 326.76 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 2411456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).