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

C17H31N3O2S — CID 150845048

IUPAC4-cyano-N-(2-cyanoethyl)tridecane-4-sulfonamide
SMILESCCCCCCCCCC(C#N)(CCC)S(=O)(=O)NCCC#N
InChIInChI=1S/C17H31N3O2S/c1-3-5-6-7-8-9-10-13-17(16-19,12-4-2)23(21,22)20-15-11-14-18/h20H,3-13,15H2,1-2H3
InChIKeyKOUQLPVYBLGYTQ-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.02
Rot. Bonds14

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

4-cyano-N-(2-cyanoethyl)tridecane-4-sulfonamide (PubChem CID 150845048) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is 4-cyano-N-(2-cyanoethyl)tridecane-4-sulfonamide.

Molecular Properties

Compound Name4-cyano-N-(2-cyanoethyl)tridecane-4-sulfonamide
PubChem CID150845048
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC Name4-cyano-N-(2-cyanoethyl)tridecane-4-sulfonamide
SMILESCCCCCCCCCC(C#N)(CCC)S(=O)(=O)NCCC#N
InChIInChI=1S/C17H31N3O2S/c1-3-5-6-7-8-9-10-13-17(16-19,12-4-2)23(21,22)20-15-11-14-18/h20H,3-13,15H2,1-2H3
InChIKeyKOUQLPVYBLGYTQ-UHFFFAOYSA-N
XLogP4.02
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.02
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)tridecane-4-sulfonamide?
The IUPAC name of 4-cyano-N-(2-cyanoethyl)tridecane-4-sulfonamide (CID 150845048) is 4-cyano-N-(2-cyanoethyl)tridecane-4-sulfonamide.
What is the SMILES notation for 4-cyano-N-(2-cyanoethyl)tridecane-4-sulfonamide?
The canonical SMILES for 4-cyano-N-(2-cyanoethyl)tridecane-4-sulfonamide is CCCCCCCCCC(C#N)(CCC)S(=O)(=O)NCCC#N.
What is the InChIKey of 4-cyano-N-(2-cyanoethyl)tridecane-4-sulfonamide?
The InChIKey is KOUQLPVYBLGYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2S/c1-3-5-6-7-8-9-10-13-17(16-19,12-4-2)23(21,22)20-15-11-14-18/h20H,3-13,15H2,1-2H3.
What are the key properties of 4-cyano-N-(2-cyanoethyl)tridecane-4-sulfonamide?
4-cyano-N-(2-cyanoethyl)tridecane-4-sulfonamide has a molecular weight of 341.52 g/mol, XLogP of 4.02, 14 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)tridecane-4-sulfonamide is sourced from PubChem (CID 150845048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).