3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid

C17H19NO4S — CID 9234680

IUPAC3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C17H19NO4S/c1-12-3-4-13(2)16(11-12)18-23(21,22)15-8-5-14(6-9-15)7-10-17(19)20/h3-6,8-9,11,18H,7,10H2,1-2H3,(H,19,20)
InChIKeyODUHOJFMSNNVPV-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.12
Rot. Bonds6

About 3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid

3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid (PubChem CID 9234680) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid
PubChem CID9234680
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C17H19NO4S/c1-12-3-4-13(2)16(11-12)18-23(21,22)15-8-5-14(6-9-15)7-10-17(19)20/h3-6,8-9,11,18H,7,10H2,1-2H3,(H,19,20)
InChIKeyODUHOJFMSNNVPV-UHFFFAOYSA-N
XLogP3.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid
CID 7516441
N-[2-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]ethyl]acetamide
CID 94618182
4-[(2,5-dimethylphenyl)sulfamoyl]benzamide
CID 27187010
4-bromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 4517500
N-(2,5-dimethylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 7573896
3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
CID 17341594
4-[(4-bromophenyl)sulfonylamino]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 1333820
N-(2,4-dimethylphenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 28715386
N-(2,5-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104321
3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid
CID 8860708
3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]propanoic acid
CID 9234830
4-[(2,5-dimethylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780372

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid (CID 9234680) is 3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid is Cc1ccc(C)c(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid?
The InChIKey is ODUHOJFMSNNVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12-3-4-13(2)16(11-12)18-23(21,22)15-8-5-14(6-9-15)7-10-17(19)20/h3-6,8-9,11,18H,7,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid?
3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 9234680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).