3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid

C14H12FNO4S — CID 2341479

IUPAC3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H12FNO4S/c1-9-2-3-10(14(17)18)8-13(9)16-21(19,20)12-6-4-11(15)5-7-12/h2-8,16H,1H3,(H,17,18)
InChIKeyWBGLGLQACUHDSW-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.63
Rot. Bonds4

About 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid

3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid (PubChem CID 2341479) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
PubChem CID2341479
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H12FNO4S/c1-9-2-3-10(14(17)18)8-13(9)16-21(19,20)12-6-4-11(15)5-7-12/h2-8,16H,1H3,(H,17,18)
InChIKeyWBGLGLQACUHDSW-UHFFFAOYSA-N
XLogP2.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2975645
4-[(4-fluorophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 60827855
4-methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 25047152
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid
CID 4849086
4-methyl-3-(pyridin-3-ylsulfonylamino)benzoic acid
CID 24709903
4-[(4-fluorophenyl)sulfamoyl]benzoic acid
CID 2345459
3-[(4-fluorophenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 46292418
3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 2441956
N,4-dimethyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062594

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid (CID 2341479) is 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid?
The InChIKey is WBGLGLQACUHDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c1-9-2-3-10(14(17)18)8-13(9)16-21(19,20)12-6-4-11(15)5-7-12/h2-8,16H,1H3,(H,17,18).
What are the key properties of 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid?
3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid is sourced from PubChem (CID 2341479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).