N-(2-cyanobutan-2-yl)methanesulfonamide

C6H12N2O2S — CID 61122704

IUPACN-(2-cyanobutan-2-yl)methanesulfonamide
SMILESCCC(C)(C#N)NS(C)(=O)=O
InChIInChI=1S/C6H12N2O2S/c1-4-6(2,5-7)8-11(3,9)10/h8H,4H2,1-3H3
InChIKeyBCBNCUSMIWOWDW-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.23
Rot. Bonds3

About N-(2-cyanobutan-2-yl)methanesulfonamide

N-(2-cyanobutan-2-yl)methanesulfonamide (PubChem CID 61122704) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)methanesulfonamide
PubChem CID61122704
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC NameN-(2-cyanobutan-2-yl)methanesulfonamide
SMILESCCC(C)(C#N)NS(C)(=O)=O
InChIInChI=1S/C6H12N2O2S/c1-4-6(2,5-7)8-11(3,9)10/h8H,4H2,1-3H3
InChIKeyBCBNCUSMIWOWDW-UHFFFAOYSA-N
XLogP0.23
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)methanesulfonamide?
The IUPAC name of N-(2-cyanobutan-2-yl)methanesulfonamide (CID 61122704) is N-(2-cyanobutan-2-yl)methanesulfonamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)methanesulfonamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)methanesulfonamide is CCC(C)(C#N)NS(C)(=O)=O.
What is the InChIKey of N-(2-cyanobutan-2-yl)methanesulfonamide?
The InChIKey is BCBNCUSMIWOWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-4-6(2,5-7)8-11(3,9)10/h8H,4H2,1-3H3.
What are the key properties of N-(2-cyanobutan-2-yl)methanesulfonamide?
N-(2-cyanobutan-2-yl)methanesulfonamide has a molecular weight of 176.24 g/mol, XLogP of 0.23, 3 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)methanesulfonamide is sourced from PubChem (CID 61122704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).