3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid

C14H11F2NO4S — CID 52715195

IUPAC3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(F)c1F
InChIInChI=1S/C14H11F2NO4S/c1-8-5-6-9(14(18)19)7-12(8)22(20,21)17-11-4-2-3-10(15)13(11)16/h2-7,17H,1H3,(H,18,19)
InChIKeyDFLIHYRIMIYYPL-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.77
Rot. Bonds4

About 3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid

3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 52715195) has the molecular formula C14H11F2NO4S and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID52715195
Molecular FormulaC14H11F2NO4S
Molecular Weight327.31 g/mol
Exact Mass327.04
IUPAC Name3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(F)c1F
InChIInChI=1S/C14H11F2NO4S/c1-8-5-6-9(14(18)19)7-12(8)22(20,21)17-11-4-2-3-10(15)13(11)16/h2-7,17H,1H3,(H,18,19)
InChIKeyDFLIHYRIMIYYPL-UHFFFAOYSA-N
XLogP2.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(2,3-difluorophenyl)-2-methylbenzenesulfonamide
CID 47336995
3-[(2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 805440
4-fluoro-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 63000199
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355
4-methyl-3-[(3-methyl-4-pyridinyl)sulfamoyl]benzoic acid
CID 63669848
5-chloro-N-(3-chloro-2-fluorophenyl)-2-methylbenzenesulfonamide
CID 38890087
N-[3-[(2-fluorophenyl)sulfamoyl]-4-methylphenyl]benzamide
CID 24648300
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(2-fluorophenyl)-4-methylbenzamide
CID 126412201
N-(2,6-difluorophenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 5184289
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 71941450

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid (CID 52715195) is 3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(F)c1F.
What is the InChIKey of 3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is DFLIHYRIMIYYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO4S/c1-8-5-6-9(14(18)19)7-12(8)22(20,21)17-11-4-2-3-10(15)13(11)16/h2-7,17H,1H3,(H,18,19).
What are the key properties of 3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid?
3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 327.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 52715195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).