3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid

C16H14FNO4S — CID 90971823

IUPAC3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid
SMILESC=Cc1ccc(NS(=O)(=O)c2ccccc2F)c(C(=O)O)c1C
InChIInChI=1S/C16H14FNO4S/c1-3-11-8-9-13(15(10(11)2)16(19)20)18-23(21,22)14-7-5-4-6-12(14)17/h3-9,18H,1H2,2H3,(H,19,20)
InChIKeyRWHVHSQIMZGKAL-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.28
Rot. Bonds5

About 3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid

3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid (PubChem CID 90971823) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid
PubChem CID90971823
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid
SMILESC=Cc1ccc(NS(=O)(=O)c2ccccc2F)c(C(=O)O)c1C
InChIInChI=1S/C16H14FNO4S/c1-3-11-8-9-13(15(10(11)2)16(19)20)18-23(21,22)14-7-5-4-6-12(14)17/h3-9,18H,1H2,2H3,(H,19,20)
InChIKeyRWHVHSQIMZGKAL-UHFFFAOYSA-N
XLogP3.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid
CID 68863143
2-[(2-bromophenyl)sulfonylamino]-6-fluorobenzoic acid
CID 43443122
3-[(2-fluorophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 16776827
N-(4-bromo-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 7938529
3-[(2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 805440
N-(6-bromo-2-methyl-3-pyridinyl)-2-fluorobenzenesulfonamide
CID 113349565
2-[(2-fluorophenyl)sulfonylamino]-5-nitrobenzoic acid
CID 16773625
(3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 70984712
N-(5-bromo-4-fluoro-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 103223902
N-(5-amino-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 16773575
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114826
5-[(2-fluorophenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 43474985

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid?
The IUPAC name of 3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid (CID 90971823) is 3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid is C=Cc1ccc(NS(=O)(=O)c2ccccc2F)c(C(=O)O)c1C.
What is the InChIKey of 3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid?
The InChIKey is RWHVHSQIMZGKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c1-3-11-8-9-13(15(10(11)2)16(19)20)18-23(21,22)14-7-5-4-6-12(14)17/h3-9,18H,1H2,2H3,(H,19,20).
What are the key properties of 3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid?
3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid is sourced from PubChem (CID 90971823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).