N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide

C14H21N3O2S — CID 115743549

IUPACN-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide
SMILESCC(C)(CCC#N)CNc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C14H21N3O2S/c1-14(2,9-4-10-15)11-16-12-5-7-13(8-6-12)17-20(3,18)19/h5-8,16-17H,4,9,11H2,1-3H3
InChIKeyNKRSBCMLKTVTTN-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.80
Rot. Bonds7

About N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide

N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide (PubChem CID 115743549) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide
PubChem CID115743549
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide
SMILESCC(C)(CCC#N)CNc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C14H21N3O2S/c1-14(2,9-4-10-15)11-16-12-5-7-13(8-6-12)17-20(3,18)19/h5-8,16-17H,4,9,11H2,1-3H3
InChIKeyNKRSBCMLKTVTTN-UHFFFAOYSA-N
XLogP2.80
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile
CID 115749443
methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
CID 115743193
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
CID 103818452
2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide
CID 115743112
4,4-dimethyl-5-(3-methylanilino)pentanenitrile
CID 115671109
methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate
CID 115884782
4,4-dimethyl-5-[(1-methylpyrazol-4-yl)amino]pentanenitrile
CID 115653208
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylbenzamide
CID 115743562
N-[4-(2,2-dimethylpropanoyl)phenyl]methanesulfonamide
CID 43161143
N-[4-(3-hydroxy-3-methylbutyl)phenyl]methanesulfonamide
CID 70523861
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
CID 115653244
N-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 23545958

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide (CID 115743549) is N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide is CC(C)(CCC#N)CNc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide?
The InChIKey is NKRSBCMLKTVTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2,9-4-10-15)11-16-12-5-7-13(8-6-12)17-20(3,18)19/h5-8,16-17H,4,9,11H2,1-3H3.
What are the key properties of N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide?
N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide has a molecular weight of 295.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 115743549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).