4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide

C16H24N2O2S — CID 106919751

IUPAC4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide
SMILESCCCCCCC(C)NS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C16H24N2O2S/c1-4-5-6-7-8-14(3)18-21(19,20)16-10-9-15(12-17)13(2)11-16/h9-11,14,18H,4-8H2,1-3H3
InChIKeyOQOPGFNVXUPBAH-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.50
Rot. Bonds8

About 4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide

4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide (PubChem CID 106919751) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide
PubChem CID106919751
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide
SMILESCCCCCCC(C)NS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C16H24N2O2S/c1-4-5-6-7-8-14(3)18-21(19,20)16-10-9-15(12-17)13(2)11-16/h9-11,14,18H,4-8H2,1-3H3
InChIKeyOQOPGFNVXUPBAH-UHFFFAOYSA-N
XLogP3.50
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3-methyl-N-octan-2-ylbenzenesulfonamide?
The IUPAC name of 4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide (CID 106919751) is 4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide is CCCCCCC(C)NS(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide?
The InChIKey is OQOPGFNVXUPBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-5-6-7-8-14(3)18-21(19,20)16-10-9-15(12-17)13(2)11-16/h9-11,14,18H,4-8H2,1-3H3.
What are the key properties of 4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide?
4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide has a molecular weight of 308.45 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide is sourced from PubChem (CID 106919751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).