N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride

C13H19Cl2N3O2S — CID 119983339

IUPACN-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
SMILESCC(C)CC(CN)NS(=O)(=O)c1ccc(C#N)c(Cl)c1.Cl
InChIInChI=1S/C13H18ClN3O2S.ClH/c1-9(2)5-11(8-16)17-20(18,19)12-4-3-10(7-15)13(14)6-12;/h3-4,6,9,11,17H,5,8,16H2,1-2H3;1H
InChIKeySHJXYIPLZXPKDL-UHFFFAOYSA-N
MW352.29 g/mol
LogP2.29
Rot. Bonds6

About N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride

N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride (PubChem CID 119983339) has the molecular formula C13H19Cl2N3O2S and a molecular weight of 352.29 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
PubChem CID119983339
Molecular FormulaC13H19Cl2N3O2S
Molecular Weight352.29 g/mol
Exact Mass351.06
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
SMILESCC(C)CC(CN)NS(=O)(=O)c1ccc(C#N)c(Cl)c1.Cl
InChIInChI=1S/C13H18ClN3O2S.ClH/c1-9(2)5-11(8-16)17-20(18,19)12-4-3-10(7-15)13(14)6-12;/h3-4,6,9,11,17H,5,8,16H2,1-2H3;1H
InChIKeySHJXYIPLZXPKDL-UHFFFAOYSA-N
XLogP2.29
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 52.29
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)-4-cyano-3-methylbenzenesulfonamide
CID 106920558
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
CID 87040378
N-(1-amino-4-methylpentan-2-yl)-2,4-dichlorobenzenesulfonamide;hydrochloride
CID 120710662
N-(1-amino-4-methylpentan-2-yl)-4-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 119983139
3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 112686588
N-(1-amino-4-methylpentan-2-yl)-4-bromo-2-chlorobenzenesulfonamide;hydrochloride
CID 119983138
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
N-(1-amino-4-methylpentan-2-yl)-4-bromobenzenesulfonamide
CID 63887954
N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
CID 97238595

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride (CID 119983339) is N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride is CC(C)CC(CN)NS(=O)(=O)c1ccc(C#N)c(Cl)c1.Cl.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride?
The InChIKey is SHJXYIPLZXPKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S.ClH/c1-9(2)5-11(8-16)17-20(18,19)12-4-3-10(7-15)13(14)6-12;/h3-4,6,9,11,17H,5,8,16H2,1-2H3;1H.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride?
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride has a molecular weight of 352.29 g/mol, XLogP of 2.29, 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)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119983339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).