2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid

C15H14ClNO5S — CID 100552922

IUPAC2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C15H14ClNO5S/c1-17(10-3-8-13(15(18)19)14(16)9-10)23(20,21)12-6-4-11(22-2)5-7-12/h3-9H,1-2H3,(H,18,19)
InChIKeyIPFJFODZADIKBI-UHFFFAOYSA-N
MW355.80 g/mol
LogP2.87
Rot. Bonds5

About 2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid

2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid (PubChem CID 100552922) has the molecular formula C15H14ClNO5S and a molecular weight of 355.80 g/mol. Its IUPAC name is 2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid
PubChem CID100552922
Molecular FormulaC15H14ClNO5S
Molecular Weight355.80 g/mol
Exact Mass355.03
IUPAC Name2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C15H14ClNO5S/c1-17(10-3-8-13(15(18)19)14(16)9-10)23(20,21)12-6-4-11(22-2)5-7-12/h3-9H,1-2H3,(H,18,19)
InChIKeyIPFJFODZADIKBI-UHFFFAOYSA-N
XLogP2.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid
CID 44513543
N-(3,4-difluorophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 94661208
N-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-N-methylacetamide
CID 113094889
4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 967709
N-(3-chloro-4-methoxyphenyl)-N,4-dimethylbenzenesulfonamide
CID 99629001
N-(3,5-dimethylphenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 94622750
N-(2,5-dichlorophenyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 1265291
N,N-dibenzyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 126373552
N-benzyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methylbenzamide
CID 3472525
2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 26119216
2-chloro-N-(1-cyclopropylethyl)-5-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 17473386
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
CID 21310919

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid (CID 100552922) is 2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid is COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)O)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid?
The InChIKey is IPFJFODZADIKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5S/c1-17(10-3-8-13(15(18)19)14(16)9-10)23(20,21)12-6-4-11(22-2)5-7-12/h3-9H,1-2H3,(H,18,19).
What are the key properties of 2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid?
2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid has a molecular weight of 355.80 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid is sourced from PubChem (CID 100552922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).