4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide

C16H29N3O2S — CID 150391933

IUPAC4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide
SMILESCCCCCCCCC(C#N)(CCC)S(=O)(=O)NCCC#N
InChIInChI=1S/C16H29N3O2S/c1-3-5-6-7-8-9-12-16(15-18,11-4-2)22(20,21)19-14-10-13-17/h19H,3-12,14H2,1-2H3
InChIKeyHBWPSUZFFGSSDU-UHFFFAOYSA-N
MW327.49 g/mol
LogP3.63
Rot. Bonds13

About 4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide

4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide (PubChem CID 150391933) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is 4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide.

Molecular Properties

Compound Name4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide
PubChem CID150391933
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Name4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide
SMILESCCCCCCCCC(C#N)(CCC)S(=O)(=O)NCCC#N
InChIInChI=1S/C16H29N3O2S/c1-3-5-6-7-8-9-12-16(15-18,11-4-2)22(20,21)19-14-10-13-17/h19H,3-12,14H2,1-2H3
InChIKeyHBWPSUZFFGSSDU-UHFFFAOYSA-N
XLogP3.63
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-cyanoethyl)dodecane-4-sulfonamide?
The IUPAC name of 4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide (CID 150391933) is 4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide.
What is the SMILES notation for 4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide?
The canonical SMILES for 4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide is CCCCCCCCC(C#N)(CCC)S(=O)(=O)NCCC#N.
What is the InChIKey of 4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide?
The InChIKey is HBWPSUZFFGSSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-3-5-6-7-8-9-12-16(15-18,11-4-2)22(20,21)19-14-10-13-17/h19H,3-12,14H2,1-2H3.
What are the key properties of 4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide?
4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide has a molecular weight of 327.49 g/mol, XLogP of 3.63, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-cyanoethyl)dodecane-4-sulfonamide is sourced from PubChem (CID 150391933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).