4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid

C17H15ClN2O4S — CID 167956747

IUPAC4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid
SMILESCc1cccc(N(CCC#N)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)c1
InChIInChI=1S/C17H15ClN2O4S/c1-12-4-2-5-14(10-12)20(9-3-8-19)25(23,24)16-11-13(17(21)22)6-7-15(16)18/h2,4-7,10-11H,3,9H2,1H3,(H,21,22)
InChIKeyKNUGAXGFDHKJKW-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.46
Rot. Bonds6

About 4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid

4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid (PubChem CID 167956747) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is 4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid
PubChem CID167956747
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Name4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid
SMILESCc1cccc(N(CCC#N)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)c1
InChIInChI=1S/C17H15ClN2O4S/c1-12-4-2-5-14(10-12)20(9-3-8-19)25(23,24)16-11-13(17(21)22)6-7-15(16)18/h2,4-7,10-11H,3,9H2,1H3,(H,21,22)
InChIKeyKNUGAXGFDHKJKW-UHFFFAOYSA-N
XLogP3.46
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid (CID 167956747) is 4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid is Cc1cccc(N(CCC#N)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)c1.
What is the InChIKey of 4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid?
The InChIKey is KNUGAXGFDHKJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-12-4-2-5-14(10-12)20(9-3-8-19)25(23,24)16-11-13(17(21)22)6-7-15(16)18/h2,4-7,10-11H,3,9H2,1H3,(H,21,22).
What are the key properties of 4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid?
4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid has a molecular weight of 378.84 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 167956747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).