N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide

C13H19N3O2S — CID 79652328

IUPACN-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)CN)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H19N3O2S/c1-13(2,9-15)10-16(3)19(17,18)12-6-4-5-11(7-12)8-14/h4-7H,9-10,15H2,1-3H3
InChIKeyMRKOQGHRWKLVHD-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.16
Rot. Bonds5

About N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide

N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide (PubChem CID 79652328) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide
PubChem CID79652328
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)CN)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H19N3O2S/c1-13(2,9-15)10-16(3)19(17,18)12-6-4-5-11(7-12)8-14/h4-7H,9-10,15H2,1-3H3
InChIKeyMRKOQGHRWKLVHD-UHFFFAOYSA-N
XLogP1.16
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide (CID 79652328) is N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide is CN(CC(C)(C)CN)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide?
The InChIKey is MRKOQGHRWKLVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-13(2,9-15)10-16(3)19(17,18)12-6-4-5-11(7-12)8-14/h4-7H,9-10,15H2,1-3H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide?
N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide is sourced from PubChem (CID 79652328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).