4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide

C23H21NO3S2 — CID 163201557

IUPAC4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(C#Cc2ccccc2C)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21NO3S2/c1-18-8-12-22(13-9-18)28(25,17-16-21-7-5-4-6-20(21)3)24-29(26,27)23-14-10-19(2)11-15-23/h4-15H,1-3H3
InChIKeyFGVCATZPNYPIFA-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.84
Rot. Bonds3

About 4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide

4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide (PubChem CID 163201557) has the molecular formula C23H21NO3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide
PubChem CID163201557
Molecular FormulaC23H21NO3S2
Molecular Weight423.56 g/mol
Exact Mass423.10
IUPAC Name4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(C#Cc2ccccc2C)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21NO3S2/c1-18-8-12-22(13-9-18)28(25,17-16-21-7-5-4-6-20(21)3)24-29(26,27)23-14-10-19(2)11-15-23/h4-15H,1-3H3
InChIKeyFGVCATZPNYPIFA-UHFFFAOYSA-N
XLogP4.84
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide (CID 163201557) is 4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(=O)(C#Cc2ccccc2C)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide?
The InChIKey is FGVCATZPNYPIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S2/c1-18-8-12-22(13-9-18)28(25,17-16-21-7-5-4-6-20(21)3)24-29(26,27)23-14-10-19(2)11-15-23/h4-15H,1-3H3.
What are the key properties of 4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide?
4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide has a molecular weight of 423.56 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 163201557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).