N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide

C12H17N3O2S — CID 113282753

IUPACN-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
SMILESCC(C)(N)CNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H17N3O2S/c1-12(2,14)9-15-18(16,17)11-5-3-10(4-6-11)7-8-13/h3-6,15H,7,9,14H2,1-2H3
InChIKeyUJEXWEWLPCMAMI-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.77
Rot. Bonds5

About N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide

N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide (PubChem CID 113282753) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
PubChem CID113282753
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
SMILESCC(C)(N)CNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H17N3O2S/c1-12(2,14)9-15-18(16,17)11-5-3-10(4-6-11)7-8-13/h3-6,15H,7,9,14H2,1-2H3
InChIKeyUJEXWEWLPCMAMI-UHFFFAOYSA-N
XLogP0.77
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-ethylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 75430809
4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 79185657
4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 103721139
4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724630
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119988277
N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 79196541
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635
N-(2-amino-2-methylpropyl)-4-chlorobenzenesulfonamide;hydrochloride
CID 119988011
N-(2-amino-2-methylpropyl)-4-fluorobenzenesulfonamide;hydrochloride
CID 119988167
ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
CID 79196212

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide?
The IUPAC name of N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide (CID 113282753) is N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide is CC(C)(N)CNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide?
The InChIKey is UJEXWEWLPCMAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-12(2,14)9-15-18(16,17)11-5-3-10(4-6-11)7-8-13/h3-6,15H,7,9,14H2,1-2H3.
What are the key properties of N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide?
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 113282753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).