(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid

C13H18FNO4S — CID 104934769

IUPAC(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1ccc(F)cc1C)C(=O)O
InChIInChI=1S/C13H18FNO4S/c1-3-4-5-11(13(16)17)15-20(18,19)12-7-6-10(14)8-9(12)2/h6-8,11,15H,3-5H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyLXOPYRSRKRMICH-NSHDSACASA-N
MW303.35 g/mol
LogP2.06
Rot. Bonds7

About (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid

(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid (PubChem CID 104934769) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid
PubChem CID104934769
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1ccc(F)cc1C)C(=O)O
InChIInChI=1S/C13H18FNO4S/c1-3-4-5-11(13(16)17)15-20(18,19)12-7-6-10(14)8-9(12)2/h6-8,11,15H,3-5H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyLXOPYRSRKRMICH-NSHDSACASA-N
XLogP2.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-2-methylphenyl)sulfonylamino]pentanoic acid
CID 43631259
(2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]pentanoic acid
CID 93331448
(2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934720
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
2-[(2-chloro-5-fluorophenyl)sulfonylamino]pentanoic acid
CID 104739176
2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 61125035
2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894
2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62480757
4-fluoro-2-methyl-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994107
2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid
CID 110496366
(2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid
CID 61144131
2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
CID 91901067

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid (CID 104934769) is (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid is CCCC[C@H](NS(=O)(=O)c1ccc(F)cc1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid?
The InChIKey is LXOPYRSRKRMICH-NSHDSACASA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-3-4-5-11(13(16)17)15-20(18,19)12-7-6-10(14)8-9(12)2/h6-8,11,15H,3-5H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid?
(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid has a molecular weight of 303.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 104934769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).