N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide

C14H21N3O2S — CID 106920558

IUPACN-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(CN)CC(C)C)ccc1C#N
InChIInChI=1S/C14H21N3O2S/c1-10(2)6-13(9-16)17-20(18,19)14-5-4-12(8-15)11(3)7-14/h4-5,7,10,13,17H,6,9,16H2,1-3H3
InChIKeyDTWGJZHXJUSLEE-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.52
Rot. Bonds6

About N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide

N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide (PubChem CID 106920558) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide
PubChem CID106920558
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(CN)CC(C)C)ccc1C#N
InChIInChI=1S/C14H21N3O2S/c1-10(2)6-13(9-16)17-20(18,19)14-5-4-12(8-15)11(3)7-14/h4-5,7,10,13,17H,6,9,16H2,1-3H3
InChIKeyDTWGJZHXJUSLEE-UHFFFAOYSA-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)-3-chloro-4-cyanobenzenesulfonamide
CID 115752456
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 119983339
N-(1-amino-4-methylpentan-2-yl)-4-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 119983139
N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
CID 97238595
ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate
CID 106833128
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
N-(1-amino-4-methylpentan-2-yl)-4-bromobenzenesulfonamide
CID 63887954
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide
CID 106919751
N-(1-amino-4-methylpentan-2-yl)-2,4-dimethylbenzenesulfonamide;hydrochloride
CID 119983252
4-cyano-N-(1-cyclopentylethyl)-3-methylbenzenesulfonamide
CID 106833286
4-cyano-N,3-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106833012

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide (CID 106920558) is N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC(CN)CC(C)C)ccc1C#N.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide?
The InChIKey is DTWGJZHXJUSLEE-UHFFFAOYSA-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)11(3)7-14/h4-5,7,10,13,17H,6,9,16H2,1-3H3.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide?
N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-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-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide is sourced from PubChem (CID 106920558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).