N-cyanohexane-1-sulfonamide

C7H14N2O2S — CID 90944559

IUPACN-cyanohexane-1-sulfonamide
SMILESCCCCCCS(=O)(=O)NC#N
InChIInChI=1S/C7H14N2O2S/c1-2-3-4-5-6-12(10,11)9-7-8/h9H,2-6H2,1H3
InChIKeyYGPVAFCETSQNDZ-UHFFFAOYSA-N
MW190.27 g/mol
LogP0.97
Rot. Bonds6

About N-cyanohexane-1-sulfonamide

N-cyanohexane-1-sulfonamide (PubChem CID 90944559) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is N-cyanohexane-1-sulfonamide.

Molecular Properties

Compound NameN-cyanohexane-1-sulfonamide
PubChem CID90944559
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC NameN-cyanohexane-1-sulfonamide
SMILESCCCCCCS(=O)(=O)NC#N
InChIInChI=1S/C7H14N2O2S/c1-2-3-4-5-6-12(10,11)9-7-8/h9H,2-6H2,1H3
InChIKeyYGPVAFCETSQNDZ-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyanohexane-1-sulfonamide?
The IUPAC name of N-cyanohexane-1-sulfonamide (CID 90944559) is N-cyanohexane-1-sulfonamide.
What is the SMILES notation for N-cyanohexane-1-sulfonamide?
The canonical SMILES for N-cyanohexane-1-sulfonamide is CCCCCCS(=O)(=O)NC#N.
What is the InChIKey of N-cyanohexane-1-sulfonamide?
The InChIKey is YGPVAFCETSQNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-2-3-4-5-6-12(10,11)9-7-8/h9H,2-6H2,1H3.
What are the key properties of N-cyanohexane-1-sulfonamide?
N-cyanohexane-1-sulfonamide has a molecular weight of 190.27 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyanohexane-1-sulfonamide is sourced from PubChem (CID 90944559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).