4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid

C16H17NO5S — CID 100552827

IUPAC4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C16H17NO5S/c1-11-10-12(16(18)19)4-9-15(11)17(2)23(20,21)14-7-5-13(22-3)6-8-14/h4-10H,1-3H3,(H,18,19)
InChIKeyKGNMNDBNOHBRHV-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.53
Rot. Bonds5

About 4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid

4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid (PubChem CID 100552827) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
PubChem CID100552827
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C16H17NO5S/c1-11-10-12(16(18)19)4-9-15(11)17(2)23(20,21)14-7-5-13(22-3)6-8-14/h4-10H,1-3H3,(H,18,19)
InChIKeyKGNMNDBNOHBRHV-UHFFFAOYSA-N
XLogP2.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid
CID 100553005
3-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 53278713
3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid
CID 100552976
4-[benzenesulfonyl(methyl)amino]-N,3-dimethylbenzamide
CID 50946608
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 967709
N-(2,4-difluorophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 3746925
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485460
N-(2,6-dimethylphenyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 1260716
N-(3,5-dimethylphenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 94622750
N-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 53280023
5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid
CID 71890309

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid (CID 100552827) is 4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid is COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)O)cc2C)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid?
The InChIKey is KGNMNDBNOHBRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-11-10-12(16(18)19)4-9-15(11)17(2)23(20,21)14-7-5-13(22-3)6-8-14/h4-10H,1-3H3,(H,18,19).
What are the key properties of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid?
4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid has a molecular weight of 335.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 100552827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).