4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide

C16H13N3O2S — CID 21029598

IUPAC4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide
SMILES[C-]#[N+]c1ccc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H13N3O2S/c1-18-15-7-3-14(4-8-15)12-19(2)22(20,21)16-9-5-13(11-17)6-10-16/h3-10H,12H2,2H3
InChIKeyUWCUGVBFPCJFPW-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.93
Rot. Bonds4

About 4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide

4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 21029598) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide
PubChem CID21029598
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide
SMILES[C-]#[N+]c1ccc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H13N3O2S/c1-18-15-7-3-14(4-8-15)12-19(2)22(20,21)16-9-5-13(11-17)6-10-16/h3-10H,12H2,2H3
InChIKeyUWCUGVBFPCJFPW-UHFFFAOYSA-N
XLogP2.93
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide (CID 21029598) is 4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide is [C-]#[N+]c1ccc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is UWCUGVBFPCJFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-18-15-7-3-14(4-8-15)12-19(2)22(20,21)16-9-5-13(11-17)6-10-16/h3-10H,12H2,2H3.
What are the key properties of 4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide?
4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 311.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 21029598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).