5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid

C17H16ClNO6S — CID 50894699

IUPAC5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
SMILESCc1ccc(S(=O)(=O)N(c2ccc(Cl)c(C(=O)O)c2)C(C)C(=O)O)cc1
InChIInChI=1S/C17H16ClNO6S/c1-10-3-6-13(7-4-10)26(24,25)19(11(2)16(20)21)12-5-8-15(18)14(9-12)17(22)23/h3-9,11H,1-2H3,(H,20,21)(H,22,23)
InChIKeyTUWXFEIJDQYPNQ-UHFFFAOYSA-N
MW397.84 g/mol
LogP3.02
Rot. Bonds6

About 5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid

5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid (PubChem CID 50894699) has the molecular formula C17H16ClNO6S and a molecular weight of 397.84 g/mol. Its IUPAC name is 5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
PubChem CID50894699
Molecular FormulaC17H16ClNO6S
Molecular Weight397.84 g/mol
Exact Mass397.04
IUPAC Name5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
SMILESCc1ccc(S(=O)(=O)N(c2ccc(Cl)c(C(=O)O)c2)C(C)C(=O)O)cc1
InChIInChI=1S/C17H16ClNO6S/c1-10-3-6-13(7-4-10)26(24,25)19(11(2)16(20)21)12-5-8-15(18)14(9-12)17(22)23/h3-9,11H,1-2H3,(H,20,21)(H,22,23)
InChIKeyTUWXFEIJDQYPNQ-UHFFFAOYSA-N
XLogP3.02
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50895535
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891983
2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895674
2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895432
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892780
2-(N-(3,4-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoic acid
CID 50890633
2-[(4-chlorophenyl)sulfonyl-naphthalen-2-ylamino]propanoic acid
CID 50894055
2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
CID 50891110
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
CID 50895404
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
CID 50895151

Frequently Asked Questions

What is the IUPAC name of 5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid (CID 50894699) is 5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid is Cc1ccc(S(=O)(=O)N(c2ccc(Cl)c(C(=O)O)c2)C(C)C(=O)O)cc1.
What is the InChIKey of 5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid?
The InChIKey is TUWXFEIJDQYPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO6S/c1-10-3-6-13(7-4-10)26(24,25)19(11(2)16(20)21)12-5-8-15(18)14(9-12)17(22)23/h3-9,11H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid?
5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid has a molecular weight of 397.84 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 50894699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).