4-cyano-N-methylbutane-1-sulfonamide

C6H12N2O2S — CID 71699857

IUPAC4-cyano-N-methylbutane-1-sulfonamide
SMILESCNS(=O)(=O)CCCCC#N
InChIInChI=1S/C6H12N2O2S/c1-8-11(9,10)6-4-2-3-5-7/h8H,2-4,6H2,1H3
InChIKeyIYQKBXNQIFBHNI-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.23
Rot. Bonds5

About 4-cyano-N-methylbutane-1-sulfonamide

4-cyano-N-methylbutane-1-sulfonamide (PubChem CID 71699857) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 4-cyano-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-cyano-N-methylbutane-1-sulfonamide
PubChem CID71699857
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name4-cyano-N-methylbutane-1-sulfonamide
SMILESCNS(=O)(=O)CCCCC#N
InChIInChI=1S/C6H12N2O2S/c1-8-11(9,10)6-4-2-3-5-7/h8H,2-4,6H2,1H3
InChIKeyIYQKBXNQIFBHNI-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 4-cyano-N-methylbutane-1-sulfonamide?
The IUPAC name of 4-cyano-N-methylbutane-1-sulfonamide (CID 71699857) is 4-cyano-N-methylbutane-1-sulfonamide.
What is the SMILES notation for 4-cyano-N-methylbutane-1-sulfonamide?
The canonical SMILES for 4-cyano-N-methylbutane-1-sulfonamide is CNS(=O)(=O)CCCCC#N.
What is the InChIKey of 4-cyano-N-methylbutane-1-sulfonamide?
The InChIKey is IYQKBXNQIFBHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-8-11(9,10)6-4-2-3-5-7/h8H,2-4,6H2,1H3.
What are the key properties of 4-cyano-N-methylbutane-1-sulfonamide?
4-cyano-N-methylbutane-1-sulfonamide 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 4-cyano-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 71699857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).