N-(2-cyanoethyl)butane-1-sulfonamide

C7H14N2O2S — CID 10058355

IUPACN-(2-cyanoethyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCC#N
InChIInChI=1S/C7H14N2O2S/c1-2-3-7-12(10,11)9-6-4-5-8/h9H,2-4,6-7H2,1H3
InChIKeyVXVXDOQSAIGMGC-UHFFFAOYSA-N
MW190.27 g/mol
LogP0.62
Rot. Bonds6

About N-(2-cyanoethyl)butane-1-sulfonamide

N-(2-cyanoethyl)butane-1-sulfonamide (PubChem CID 10058355) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is N-(2-cyanoethyl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)butane-1-sulfonamide
PubChem CID10058355
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC NameN-(2-cyanoethyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCC#N
InChIInChI=1S/C7H14N2O2S/c1-2-3-7-12(10,11)9-6-4-5-8/h9H,2-4,6-7H2,1H3
InChIKeyVXVXDOQSAIGMGC-UHFFFAOYSA-N
XLogP0.62
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 50.62
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-(2-cyanoethyl)butane-1-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)butane-1-sulfonamide (CID 10058355) is N-(2-cyanoethyl)butane-1-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)butane-1-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)butane-1-sulfonamide is CCCCS(=O)(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)butane-1-sulfonamide?
The InChIKey is VXVXDOQSAIGMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-2-3-7-12(10,11)9-6-4-5-8/h9H,2-4,6-7H2,1H3.
What are the key properties of N-(2-cyanoethyl)butane-1-sulfonamide?
N-(2-cyanoethyl)butane-1-sulfonamide has a molecular weight of 190.27 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)butane-1-sulfonamide is sourced from PubChem (CID 10058355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).