3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide

C15H14N2O3S — CID 174300934

IUPAC3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(N=C=O)c2)c1
InChIInChI=1S/C15H14N2O3S/c1-11-4-3-5-13(8-11)17-21(19,20)14-7-6-12(2)15(9-14)16-10-18/h3-9,17H,1-2H3
InChIKeyPQIZQCDSRRAWEM-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.07
Rot. Bonds4

About 3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide

3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide (PubChem CID 174300934) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide
PubChem CID174300934
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(N=C=O)c2)c1
InChIInChI=1S/C15H14N2O3S/c1-11-4-3-5-13(8-11)17-21(19,20)14-7-6-12(2)15(9-14)16-10-18/h3-9,17H,1-2H3
InChIKeyPQIZQCDSRRAWEM-UHFFFAOYSA-N
XLogP3.07
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
N-(3-methylphenyl)-3-[3-[(3-methylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
CID 3091379
N-(3-methylphenyl)naphthalene-2-sulfonamide
CID 965256
4-methoxy-3-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 39824147
2-fluoro-5-methyl-N-[2-methyl-5-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 60532585
3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-prop-2-ynylbenzamide
CID 30601752
3-[(4-acetylphenyl)sulfonylamino]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 26950297
N-methoxy-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 30796988
3-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 889782
4-(ethylamino)-N-(3-methylphenyl)benzenesulfonamide
CID 62148415
N-(3-aminopropyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 119405384

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide (CID 174300934) is 3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide is Cc1cccc(NS(=O)(=O)c2ccc(C)c(N=C=O)c2)c1.
What is the InChIKey of 3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide?
The InChIKey is PQIZQCDSRRAWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-11-4-3-5-13(8-11)17-21(19,20)14-7-6-12(2)15(9-14)16-10-18/h3-9,17H,1-2H3.
What are the key properties of 3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide?
3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide has a molecular weight of 302.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-4-methyl-N-(3-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 174300934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).