(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid

C13H16N2O4S — CID 104935465

IUPAC(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid
SMILESCCC[C@@H](NS(=O)(=O)c1cc(C#N)ccc1C)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-3-4-11(13(16)17)15-20(18,19)12-7-10(8-14)6-5-9(12)2/h5-7,11,15H,3-4H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyYNIYYNRXGDQVPP-LLVKDONJSA-N
MW296.35 g/mol
LogP1.40
Rot. Bonds6

About (2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid

(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid (PubChem CID 104935465) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid
PubChem CID104935465
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid
SMILESCCC[C@@H](NS(=O)(=O)c1cc(C#N)ccc1C)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-3-4-11(13(16)17)15-20(18,19)12-7-10(8-14)6-5-9(12)2/h5-7,11,15H,3-4H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyYNIYYNRXGDQVPP-LLVKDONJSA-N
XLogP1.40
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-fluoro-2-methylphenyl)sulfonylamino]pentanoic acid
CID 43631259
(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934150
2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862730
(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862630
(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935145
(2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934720
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
CID 106442039
(2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]pentanoic acid
CID 104935403
methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
CID 103916486
(2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid
CID 80696808
5-cyano-N-ethoxy-2-methylbenzenesulfonamide
CID 64973950
2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid
CID 43631169

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid (CID 104935465) is (2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid is CCC[C@@H](NS(=O)(=O)c1cc(C#N)ccc1C)C(=O)O.
What is the InChIKey of (2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is YNIYYNRXGDQVPP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-4-11(13(16)17)15-20(18,19)12-7-10(8-14)6-5-9(12)2/h5-7,11,15H,3-4H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid?
(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 104935465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).