3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid

C16H16ClNO4S — CID 7516441

IUPAC3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C16H16ClNO4S/c1-11-2-8-15(14(17)10-11)18-23(21,22)13-6-3-12(4-7-13)5-9-16(19)20/h2-4,6-8,10,18H,5,9H2,1H3,(H,19,20)
InChIKeyFQINAZWEPCADMB-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.47
Rot. Bonds6

About 3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid

3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid (PubChem CID 7516441) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is 3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid
PubChem CID7516441
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C16H16ClNO4S/c1-11-2-8-15(14(17)10-11)18-23(21,22)13-6-3-12(4-7-13)5-9-16(19)20/h2-4,6-8,10,18H,5,9H2,1H3,(H,19,20)
InChIKeyFQINAZWEPCADMB-UHFFFAOYSA-N
XLogP3.47
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid
CID 9234680
3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]propanoic acid
CID 9234830
N-(2-chloro-4-methylphenyl)-4-(ethylamino)benzenesulfonamide
CID 62145281
3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid
CID 67970147
N-(2-chloro-4-methylphenyl)-4-ethoxybenzenesulfonamide
CID 7514268
3-[4-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]propanoic acid
CID 7516472
N-[2-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]ethyl]acetamide
CID 94618182
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-(4-phenylbutan-2-yl)benzamide
CID 43916618
3-amino-4-chloro-N-(2-chloro-4-methylphenyl)benzenesulfonamide
CID 28967482
N-(2-chloro-4-fluorophenyl)-4-propylbenzenesulfonamide
CID 8500802
2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114828
N-(2-chloro-4-iodophenyl)-4-methylbenzenesulfonamide
CID 39875442

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid (CID 7516441) is 3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid is Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid?
The InChIKey is FQINAZWEPCADMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-11-2-8-15(14(17)10-11)18-23(21,22)13-6-3-12(4-7-13)5-9-16(19)20/h2-4,6-8,10,18H,5,9H2,1H3,(H,19,20).
What are the key properties of 3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid?
3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid has a molecular weight of 353.83 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 7516441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).