2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide

C15H11F2NO5S — CID 57128880

IUPAC2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C=O)c(-c2ccccc2OC(F)F)c1
InChIInChI=1S/C15H11F2NO5S/c1-22-10-6-7-14(24(20,21)18-9-19)12(8-10)11-4-2-3-5-13(11)23-15(16)17/h2-8,15H,1H3
InChIKeyNQCQGIMKVJXWCH-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.99
Rot. Bonds6

About 2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide

2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide (PubChem CID 57128880) has the molecular formula C15H11F2NO5S and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide
PubChem CID57128880
Molecular FormulaC15H11F2NO5S
Molecular Weight355.32 g/mol
Exact Mass355.03
IUPAC Name2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C=O)c(-c2ccccc2OC(F)F)c1
InChIInChI=1S/C15H11F2NO5S/c1-22-10-6-7-14(24(20,21)18-9-19)12(8-10)11-4-2-3-5-13(11)23-15(16)17/h2-8,15H,1H3
InChIKeyNQCQGIMKVJXWCH-UHFFFAOYSA-N
XLogP2.99
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.99
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-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide?
The IUPAC name of 2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide (CID 57128880) is 2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide.
What is the SMILES notation for 2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide?
The canonical SMILES for 2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide is COc1ccc(S(=O)(=O)N=C=O)c(-c2ccccc2OC(F)F)c1.
What is the InChIKey of 2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide?
The InChIKey is NQCQGIMKVJXWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO5S/c1-22-10-6-7-14(24(20,21)18-9-19)12(8-10)11-4-2-3-5-13(11)23-15(16)17/h2-8,15H,1H3.
What are the key properties of 2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide?
2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide has a molecular weight of 355.32 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide is sourced from PubChem (CID 57128880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).