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

C15H27N3O2S — CID 150697639

IUPAC3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide
SMILESCCCCCCCCCC(C#N)(CC)S(=O)(=O)NCC#N
InChIInChI=1S/C15H27N3O2S/c1-3-5-6-7-8-9-10-11-15(4-2,14-17)21(19,20)18-13-12-16/h18H,3-11,13H2,1-2H3
InChIKeyJLEKNIBECAXWHC-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.24
Rot. Bonds12

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

3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide (PubChem CID 150697639) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide
PubChem CID150697639
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide
SMILESCCCCCCCCCC(C#N)(CC)S(=O)(=O)NCC#N
InChIInChI=1S/C15H27N3O2S/c1-3-5-6-7-8-9-10-11-15(4-2,14-17)21(19,20)18-13-12-16/h18H,3-11,13H2,1-2H3
InChIKeyJLEKNIBECAXWHC-UHFFFAOYSA-N
XLogP3.24
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.24
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)dodecane-3-sulfonamide?
The IUPAC name of 3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide (CID 150697639) is 3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide.
What is the SMILES notation for 3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide?
The canonical SMILES for 3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide is CCCCCCCCCC(C#N)(CC)S(=O)(=O)NCC#N.
What is the InChIKey of 3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide?
The InChIKey is JLEKNIBECAXWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-3-5-6-7-8-9-10-11-15(4-2,14-17)21(19,20)18-13-12-16/h18H,3-11,13H2,1-2H3.
What are the key properties of 3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide?
3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide has a molecular weight of 313.47 g/mol, XLogP of 3.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(cyanomethyl)dodecane-3-sulfonamide is sourced from PubChem (CID 150697639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).