2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide

C17H14N2O4S — CID 22182842

IUPAC2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C=O)c(Cc2ccc(N=C=O)c(C)c2)c1
InChIInChI=1S/C17H14N2O4S/c1-12-3-6-17(24(22,23)19-11-21)15(7-12)9-14-4-5-16(18-10-20)13(2)8-14/h3-8H,9H2,1-2H3
InChIKeyCBGHFOAOWVATHJ-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.89
Rot. Bonds5

About 2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide

2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide (PubChem CID 22182842) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide.

Molecular Properties

Compound Name2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide
PubChem CID22182842
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C=O)c(Cc2ccc(N=C=O)c(C)c2)c1
InChIInChI=1S/C17H14N2O4S/c1-12-3-6-17(24(22,23)19-11-21)15(7-12)9-14-4-5-16(18-10-20)13(2)8-14/h3-8H,9H2,1-2H3
InChIKeyCBGHFOAOWVATHJ-UHFFFAOYSA-N
XLogP2.89
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide?
The IUPAC name of 2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide (CID 22182842) is 2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide.
What is the SMILES notation for 2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide?
The canonical SMILES for 2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide is Cc1ccc(S(=O)(=O)N=C=O)c(Cc2ccc(N=C=O)c(C)c2)c1.
What is the InChIKey of 2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide?
The InChIKey is CBGHFOAOWVATHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-12-3-6-17(24(22,23)19-11-21)15(7-12)9-14-4-5-16(18-10-20)13(2)8-14/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide?
2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide has a molecular weight of 342.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-isocyanato-3-methylphenyl)methyl]-4-methyl-N-(oxomethylidene)benzenesulfonamide is sourced from PubChem (CID 22182842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).