(2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid

C13H15FN2O4S — CID 104934664

IUPAC(2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1cccc(F)c1C#N)C(=O)O
InChIInChI=1S/C13H15FN2O4S/c1-2-3-6-11(13(17)18)16-21(19,20)12-7-4-5-10(14)9(12)8-15/h4-5,7,11,16H,2-3,6H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyBPGDXTAGKVIJHS-NSHDSACASA-N
MW314.34 g/mol
LogP1.62
Rot. Bonds7

About (2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid

(2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid (PubChem CID 104934664) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid
PubChem CID104934664
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name(2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1cccc(F)c1C#N)C(=O)O
InChIInChI=1S/C13H15FN2O4S/c1-2-3-6-11(13(17)18)16-21(19,20)12-7-4-5-10(14)9(12)8-15/h4-5,7,11,16H,2-3,6H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyBPGDXTAGKVIJHS-NSHDSACASA-N
XLogP1.62
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-cyanophenyl)sulfonylamino]hexanoic acid
CID 43386741
N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide
CID 80696719
(2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid
CID 107144955
4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540372
2-cyano-3-fluoro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 103833619
(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934769
2-(naphthalen-1-ylsulfonylamino)octanoic acid
CID 102208300
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694
2-cyano-N-(2-ethylbutyl)-3-fluorobenzenesulfonamide
CID 115753532
(2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid
CID 104934659
2-cyano-N-ethoxy-3-fluorobenzenesulfonamide
CID 64973743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid (CID 104934664) is (2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid is CCCC[C@H](NS(=O)(=O)c1cccc(F)c1C#N)C(=O)O.
What is the InChIKey of (2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid?
The InChIKey is BPGDXTAGKVIJHS-NSHDSACASA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-2-3-6-11(13(17)18)16-21(19,20)12-7-4-5-10(14)9(12)8-15/h4-5,7,11,16H,2-3,6H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid?
(2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid has a molecular weight of 314.34 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 104934664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).