(2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid

C14H18N2O4S — CID 104934659

IUPAC(2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)Cc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-2-3-7-13(14(17)18)16-21(19,20)10-12-6-4-5-11(8-12)9-15/h4-6,8,13,16H,2-3,7,10H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyTUEKEKGITLUPSD-ZDUSSCGKSA-N
MW310.38 g/mol
LogP1.62
Rot. Bonds8

About (2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid

(2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid (PubChem CID 104934659) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid
PubChem CID104934659
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)Cc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-2-3-7-13(14(17)18)16-21(19,20)10-12-6-4-5-11(8-12)9-15/h4-6,8,13,16H,2-3,7,10H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyTUEKEKGITLUPSD-ZDUSSCGKSA-N
XLogP1.62
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
CID 43469991
N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177600
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811
1-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)methanesulfonamide
CID 103836250
1-(3-cyanophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 115754866
2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
CID 61243869
2-[(2-cyanophenyl)sulfonylamino]hexanoic acid
CID 43386741
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
(2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid
CID 104934664
(2S)-2-(benzylsulfonylamino)-4-hydroxybutanoic acid
CID 104934956
methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82177766

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid (CID 104934659) is (2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid is CCCC[C@H](NS(=O)(=O)Cc1cccc(C#N)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid?
The InChIKey is TUEKEKGITLUPSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-2-3-7-13(14(17)18)16-21(19,20)10-12-6-4-5-11(8-12)9-15/h4-6,8,13,16H,2-3,7,10H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid?
(2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid is sourced from PubChem (CID 104934659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).