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

C13H18ClN3O2S — CID 115752456

IUPACN-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide
SMILESCC(C)CC(CN)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H18ClN3O2S/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
InChIKeyDXORMSLTHCNVGF-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.86
Rot. Bonds6

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

N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide (PubChem CID 115752456) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide
PubChem CID115752456
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide
SMILESCC(C)CC(CN)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H18ClN3O2S/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
InChIKeyDXORMSLTHCNVGF-UHFFFAOYSA-N
XLogP1.86
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.86
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;hydrochloride
CID 119983339
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
3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 112686588
N-(1-amino-4-methylpentan-2-yl)-2,4-dichlorobenzenesulfonamide;hydrochloride
CID 120710662
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
3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103861189
N-(1-amino-4-methylpentan-2-yl)-4-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 119983139
3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833830

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide (CID 115752456) is N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide is CC(C)CC(CN)NS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide?
The InChIKey is DXORMSLTHCNVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/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.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide?
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide has a molecular weight of 315.83 g/mol, XLogP of 1.86, 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 is sourced from PubChem (CID 115752456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).