N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide

C14H21N3O2S — CID 97238595

IUPACN-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)N[C@H](CN)CC(C)C
InChIInChI=1S/C14H21N3O2S/c1-10(2)6-13(9-16)17-20(18,19)14-5-4-12(8-15)7-11(14)3/h4-5,7,10,13,17H,6,9,16H2,1-3H3/t13-/m0/s1
InChIKeyOBHFVUCZNKFSHN-ZDUSSCGKSA-N
MW295.41 g/mol
LogP1.52
Rot. Bonds6

About N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide

N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide (PubChem CID 97238595) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
PubChem CID97238595
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)N[C@H](CN)CC(C)C
InChIInChI=1S/C14H21N3O2S/c1-10(2)6-13(9-16)17-20(18,19)14-5-4-12(8-15)7-11(14)3/h4-5,7,10,13,17H,6,9,16H2,1-3H3/t13-/m0/s1
InChIKeyOBHFVUCZNKFSHN-ZDUSSCGKSA-N
XLogP1.52
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-2,4-dimethylbenzenesulfonamide;hydrochloride
CID 119983252
2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862730
(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862630
N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide
CID 106920558
N-(1-amino-2,3-dimethylbutan-2-yl)-4-cyano-2-methylbenzenesulfonamide
CID 106999005
N-(1-amino-4-methylpentan-2-yl)-5-bromo-2-methylbenzenesulfonamide;hydrochloride
CID 119983067
3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 104936327
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide
CID 115752456
methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
CID 103916486
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 119983339
(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935145
4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 105055659

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide (CID 97238595) is N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)N[C@H](CN)CC(C)C.
What is the InChIKey of N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide?
The InChIKey is OBHFVUCZNKFSHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10(2)6-13(9-16)17-20(18,19)14-5-4-12(8-15)7-11(14)3/h4-5,7,10,13,17H,6,9,16H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide?
N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide has a molecular weight of 295.41 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide is sourced from PubChem (CID 97238595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).