2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid

C21H15ClFNO6S — CID 175257784

IUPAC2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)c(-c2ccc(NS(=O)(=O)c3ccc(F)cc3Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C21H15ClFNO6S/c1-11-8-15(20(25)26)19(16(9-11)21(27)28)12-2-5-14(6-3-12)24-31(29,30)18-7-4-13(23)10-17(18)22/h2-10,24H,1H3,(H,25,26)(H,27,28)
InChIKeyKPNAYKXHRUCFQX-UHFFFAOYSA-N
MW463.87 g/mol
LogP4.65
Rot. Bonds6

About 2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid

2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 175257784) has the molecular formula C21H15ClFNO6S and a molecular weight of 463.87 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid
PubChem CID175257784
Molecular FormulaC21H15ClFNO6S
Molecular Weight463.87 g/mol
Exact Mass463.03
IUPAC Name2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)c(-c2ccc(NS(=O)(=O)c3ccc(F)cc3Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C21H15ClFNO6S/c1-11-8-15(20(25)26)19(16(9-11)21(27)28)12-2-5-14(6-3-12)24-31(29,30)18-7-4-13(23)10-17(18)22/h2-10,24H,1H3,(H,25,26)(H,27,28)
InChIKeyKPNAYKXHRUCFQX-UHFFFAOYSA-N
XLogP4.65
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-3-methylurea
CID 134040533
2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-ethylbenzoic acid
CID 10338417
2-chloro-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide
CID 24629200
4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 2329150
1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-3-cyclopropylurea
CID 134040540
methyl 3-chloro-4-[(4-methylphenyl)sulfamoyl]benzoate
CID 60621362
N-(3-chloro-4-methylphenyl)-2,5-difluorobenzenesulfonamide
CID 9234950
6-[(2-chloro-4-fluorophenyl)sulfonylamino]pyridine-2-carboxylic acid
CID 63643790
2-chloro-4-fluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 47154361
2-chloro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
CID 32673670
2,4-dichloro-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 992252
methyl 2-chloro-5-[(2-chloro-4-methylphenyl)sulfonylamino]benzoate
CID 51113035

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid (CID 175257784) is 2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid is Cc1cc(C(=O)O)c(-c2ccc(NS(=O)(=O)c3ccc(F)cc3Cl)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is KPNAYKXHRUCFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO6S/c1-11-8-15(20(25)26)19(16(9-11)21(27)28)12-2-5-14(6-3-12)24-31(29,30)18-7-4-13(23)10-17(18)22/h2-10,24H,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid?
2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 463.87 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175257784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).