2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide

C15H10F3NO4S — CID 57315619

IUPAC2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)ccc1S(=O)(=O)N=C=O
InChIInChI=1S/C15H10F3NO4S/c1-23-13-5-3-2-4-11(13)12-8-10(15(16,17)18)6-7-14(12)24(21,22)19-9-20/h2-8H,1H3
InChIKeyLYVMKACNDQCAEO-UHFFFAOYSA-N
MW357.31 g/mol
LogP3.41
Rot. Bonds4

About 2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide

2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 57315619) has the molecular formula C15H10F3NO4S and a molecular weight of 357.31 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID57315619
Molecular FormulaC15H10F3NO4S
Molecular Weight357.31 g/mol
Exact Mass357.03
IUPAC Name2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)ccc1S(=O)(=O)N=C=O
InChIInChI=1S/C15H10F3NO4S/c1-23-13-5-3-2-4-11(13)12-8-10(15(16,17)18)6-7-14(12)24(21,22)19-9-20/h2-8H,1H3
InChIKeyLYVMKACNDQCAEO-UHFFFAOYSA-N
XLogP3.41
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide (CID 57315619) is 2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide is COc1ccccc1-c1cc(C(F)(F)F)ccc1S(=O)(=O)N=C=O.
What is the InChIKey of 2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LYVMKACNDQCAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4S/c1-23-13-5-3-2-4-11(13)12-8-10(15(16,17)18)6-7-14(12)24(21,22)19-9-20/h2-8H,1H3.
What are the key properties of 2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide?
2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 357.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57315619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).