3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid

C14H18N2O4S — CID 104936327

IUPAC3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)NC(CC(=O)O)C(C)C
InChIInChI=1S/C14H18N2O4S/c1-9(2)12(7-14(17)18)16-21(19,20)13-5-4-11(8-15)6-10(13)3/h4-6,9,12,16H,7H2,1-3H3,(H,17,18)
InChIKeyXZWHLCAHLOEDAV-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.64
Rot. Bonds6

About 3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid

3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 104936327) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID104936327
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)NC(CC(=O)O)C(C)C
InChIInChI=1S/C14H18N2O4S/c1-9(2)12(7-14(17)18)16-21(19,20)13-5-4-11(8-15)6-10(13)3/h4-6,9,12,16H,7H2,1-3H3,(H,17,18)
InChIKeyXZWHLCAHLOEDAV-UHFFFAOYSA-N
XLogP1.64
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
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
3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 104936574
methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
CID 103916486
N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
CID 97238595
4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 105055659
4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
CID 103916503
N-(1-amino-2,3-dimethylbutan-2-yl)-4-cyano-2-methylbenzenesulfonamide
CID 106999005
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 103836757
2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 71874462

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 104936327) is 3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid is Cc1cc(C#N)ccc1S(=O)(=O)NC(CC(=O)O)C(C)C.
What is the InChIKey of 3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is XZWHLCAHLOEDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9(2)12(7-14(17)18)16-21(19,20)13-5-4-11(8-15)6-10(13)3/h4-6,9,12,16H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 104936327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).