3-cyano-N-(cyanomethyl)nonane-3-sulfonamide

C12H21N3O2S — CID 150940403

IUPAC3-cyano-N-(cyanomethyl)nonane-3-sulfonamide
SMILESCCCCCCC(C#N)(CC)S(=O)(=O)NCC#N
InChIInChI=1S/C12H21N3O2S/c1-3-5-6-7-8-12(4-2,11-14)18(16,17)15-10-9-13/h15H,3-8,10H2,1-2H3
InChIKeyLHXQFSCVTZJZES-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.07
Rot. Bonds9

About 3-cyano-N-(cyanomethyl)nonane-3-sulfonamide

3-cyano-N-(cyanomethyl)nonane-3-sulfonamide (PubChem CID 150940403) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-cyano-N-(cyanomethyl)nonane-3-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-(cyanomethyl)nonane-3-sulfonamide
PubChem CID150940403
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-cyano-N-(cyanomethyl)nonane-3-sulfonamide
SMILESCCCCCCC(C#N)(CC)S(=O)(=O)NCC#N
InChIInChI=1S/C12H21N3O2S/c1-3-5-6-7-8-12(4-2,11-14)18(16,17)15-10-9-13/h15H,3-8,10H2,1-2H3
InChIKeyLHXQFSCVTZJZES-UHFFFAOYSA-N
XLogP2.07
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(cyanomethyl)nonane-3-sulfonamide?
The IUPAC name of 3-cyano-N-(cyanomethyl)nonane-3-sulfonamide (CID 150940403) is 3-cyano-N-(cyanomethyl)nonane-3-sulfonamide.
What is the SMILES notation for 3-cyano-N-(cyanomethyl)nonane-3-sulfonamide?
The canonical SMILES for 3-cyano-N-(cyanomethyl)nonane-3-sulfonamide is CCCCCCC(C#N)(CC)S(=O)(=O)NCC#N.
What is the InChIKey of 3-cyano-N-(cyanomethyl)nonane-3-sulfonamide?
The InChIKey is LHXQFSCVTZJZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-5-6-7-8-12(4-2,11-14)18(16,17)15-10-9-13/h15H,3-8,10H2,1-2H3.
What are the key properties of 3-cyano-N-(cyanomethyl)nonane-3-sulfonamide?
3-cyano-N-(cyanomethyl)nonane-3-sulfonamide has a molecular weight of 271.39 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(cyanomethyl)nonane-3-sulfonamide is sourced from PubChem (CID 150940403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).