4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid

C15H14FNO4S — CID 138044023

IUPAC4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid
SMILESCc1cccc(S(=O)(=O)N(C)c2ccc(C(=O)O)cc2)c1F
InChIInChI=1S/C15H14FNO4S/c1-10-4-3-5-13(14(10)16)22(20,21)17(2)12-8-6-11(7-9-12)15(18)19/h3-9H,1-2H3,(H,18,19)
InChIKeyWEJZEIGKQFYOAJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.66
Rot. Bonds4

About 4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid

4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid (PubChem CID 138044023) has the molecular formula C15H14FNO4S and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid
PubChem CID138044023
Molecular FormulaC15H14FNO4S
Molecular Weight323.35 g/mol
Exact Mass323.06
IUPAC Name4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid
SMILESCc1cccc(S(=O)(=O)N(C)c2ccc(C(=O)O)cc2)c1F
InChIInChI=1S/C15H14FNO4S/c1-10-4-3-5-13(14(10)16)22(20,21)17(2)12-8-6-11(7-9-12)15(18)19/h3-9H,1-2H3,(H,18,19)
InChIKeyWEJZEIGKQFYOAJ-UHFFFAOYSA-N
XLogP2.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid
CID 86807747
2-fluoro-N-(4-hydroxyphenyl)-N-methylbenzenesulfonamide
CID 2369671
3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid
CID 79177916
4-[cyclopropylsulfonyl(methyl)amino]benzoic acid
CID 104698286
N,2-dimethyl-N-pyridin-4-ylbenzenesulfonamide
CID 106937622
2,4-difluoro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoic acid
CID 51099020
4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
CID 106934697
4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid
CID 104698282
4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
CID 104698284
benzoic acid;2-methylbenzenesulfonyl chloride
CID 88766670
3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid
CID 100552976

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid?
The IUPAC name of 4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid (CID 138044023) is 4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid?
The canonical SMILES for 4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid is Cc1cccc(S(=O)(=O)N(C)c2ccc(C(=O)O)cc2)c1F.
What is the InChIKey of 4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid?
The InChIKey is WEJZEIGKQFYOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-10-4-3-5-13(14(10)16)22(20,21)17(2)12-8-6-11(7-9-12)15(18)19/h3-9H,1-2H3,(H,18,19).
What are the key properties of 4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid?
4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid is sourced from PubChem (CID 138044023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).