N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide

C13H19N3O2S — CID 79196541

IUPACN-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide
SMILESCC(C)C(N)CNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H19N3O2S/c1-10(2)13(15)9-16-19(17,18)12-5-3-11(4-6-12)7-8-14/h3-6,10,13,16H,7,9,15H2,1-2H3
InChIKeyXMZDACKJKZNPMC-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.01
Rot. Bonds6

About N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide

N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide (PubChem CID 79196541) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide
PubChem CID79196541
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide
SMILESCC(C)C(N)CNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H19N3O2S/c1-10(2)13(15)9-16-19(17,18)12-5-3-11(4-6-12)7-8-14/h3-6,10,13,16H,7,9,15H2,1-2H3
InChIKeyXMZDACKJKZNPMC-UHFFFAOYSA-N
XLogP1.01
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753
N-(2-amino-2-ethylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 75430809
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 97239384
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
N-(2-amino-3-hydroxybutyl)-4-ethylbenzenesulfonamide
CID 64540425
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 79185646
5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 104682880

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide?
The IUPAC name of N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide (CID 79196541) is N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide is CC(C)C(N)CNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide?
The InChIKey is XMZDACKJKZNPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-10(2)13(15)9-16-19(17,18)12-5-3-11(4-6-12)7-8-14/h3-6,10,13,16H,7,9,15H2,1-2H3.
What are the key properties of N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide?
N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 79196541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).