N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide

C12H16N2O2S — CID 61123309

IUPACN-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide
SMILESCCC(C)(C#N)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H16N2O2S/c1-3-12(2,10-13)14-17(15,16)9-11-7-5-4-6-8-11/h4-8,14H,3,9H2,1-2H3
InChIKeyOJJBTIXPASLSFH-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.80
Rot. Bonds5

About N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide

N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide (PubChem CID 61123309) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide
PubChem CID61123309
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide
SMILESCCC(C)(C#N)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H16N2O2S/c1-3-12(2,10-13)14-17(15,16)9-11-7-5-4-6-8-11/h4-8,14H,3,9H2,1-2H3
InChIKeyOJJBTIXPASLSFH-UHFFFAOYSA-N
XLogP1.80
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate
CID 68800951
N-[2-cyano-1-(4-imidazol-1-ylphenoxy)propan-2-yl]-1-phenylmethanesulfonamide
CID 68803254
N-(2-cyanobutan-2-yl)-2-pyridin-4-ylethanesulfonamide
CID 61124897
N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide
CID 167754039
3-(benzylsulfonylamino)-3-methylbutanoic acid
CID 64700945
N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide
CID 68799103
N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide
CID 61122906
N-(2-cyanopropan-2-yl)-2-phenylethanesulfonamide
CID 79017328
N-benzylsulfonyl-2,2-dimethylbutanamide
CID 174337929
N-(4-cyanophenyl)-1-phenylmethanesulfonamide
CID 798666
1-(4-cyanophenyl)-N-(2,2-dimethylbutyl)methanesulfonamide
CID 103461770
2-methyl-2-(methylsulfamoylamino)butanenitrile
CID 114807719

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide?
The IUPAC name of N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide (CID 61123309) is N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide is CCC(C)(C#N)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide?
The InChIKey is OJJBTIXPASLSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-12(2,10-13)14-17(15,16)9-11-7-5-4-6-8-11/h4-8,14H,3,9H2,1-2H3.
What are the key properties of N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide?
N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 61123309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).