3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid

C16H16FNO4S — CID 23647763

IUPAC3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIInChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)
InChIKeyMGUQWAOYPINSIT-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.20
Rot. Bonds5

About 3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid

3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid (PubChem CID 23647763) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid
PubChem CID23647763
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIInChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)
InChIKeyMGUQWAOYPINSIT-UHFFFAOYSA-N
XLogP3.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-2-((phenylsulfonyl)amino)benzoic acid
CID 6102684
2-[(Phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 6102685
2-(((2-((1Z)-3-(Dimethylamino)prop-1-enyl)-4-fluorophenyl)sulfonyl)amino)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 6102686
Benzoic acid, 2-(((4-methylphenyl)sulfonyl)amino)-
CID 22763
Benzoic acid, 2-((phenylsulfonyl)amino)-
CID 36941
4-(5-Tert-butyl-2,3-dimethylbenzenesulfonamido)benzoic acid
CID 1188105
2-(4-Chlorobenzenesulfonamido)-5-methylbenzoic acid
CID 1400162
5,6-Disubstituted anthranilic acid sulfonamide, 9o
CID 10245616
Benzoic acid, 5-ethyl-2-[(phenylsulfonyl)amino]-
CID 10402833
2-[(4-Fluorobenzene)sulfonamido]naphthalene-1-carboxylic acid
CID 10427648
Anthranilic Acid Sulfonamide, 28a
CID 11503191
Anthranilic Acid Sulfonamide, 28c
CID 11510884

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid?
The IUPAC name of 3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid (CID 23647763) is 3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid is CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C.
What is the InChIKey of 3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid?
The InChIKey is MGUQWAOYPINSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20).
What are the key properties of 3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid?
3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid has a molecular weight of 337.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid is sourced from PubChem (CID 23647763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).