N-(4-cyanobutyl)methanesulfonamide

C6H12N2O2S — CID 63297609

IUPACN-(4-cyanobutyl)methanesulfonamide
SMILESCS(=O)(=O)NCCCCC#N
InChIInChI=1S/C6H12N2O2S/c1-11(9,10)8-6-4-2-3-5-7/h8H,2-4,6H2,1H3
InChIKeyAOVMMRPAOKNFPX-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.23
Rot. Bonds5

About N-(4-cyanobutyl)methanesulfonamide

N-(4-cyanobutyl)methanesulfonamide (PubChem CID 63297609) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is N-(4-cyanobutyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-cyanobutyl)methanesulfonamide
PubChem CID63297609
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC NameN-(4-cyanobutyl)methanesulfonamide
SMILESCS(=O)(=O)NCCCCC#N
InChIInChI=1S/C6H12N2O2S/c1-11(9,10)8-6-4-2-3-5-7/h8H,2-4,6H2,1H3
InChIKeyAOVMMRPAOKNFPX-UHFFFAOYSA-N
XLogP0.23
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanobutyl)methanesulfonamide?
The IUPAC name of N-(4-cyanobutyl)methanesulfonamide (CID 63297609) is N-(4-cyanobutyl)methanesulfonamide.
What is the SMILES notation for N-(4-cyanobutyl)methanesulfonamide?
The canonical SMILES for N-(4-cyanobutyl)methanesulfonamide is CS(=O)(=O)NCCCCC#N.
What is the InChIKey of N-(4-cyanobutyl)methanesulfonamide?
The InChIKey is AOVMMRPAOKNFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-11(9,10)8-6-4-2-3-5-7/h8H,2-4,6H2,1H3.
What are the key properties of N-(4-cyanobutyl)methanesulfonamide?
N-(4-cyanobutyl)methanesulfonamide has a molecular weight of 176.24 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanobutyl)methanesulfonamide is sourced from PubChem (CID 63297609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).