2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide

C15H9F4NO5S — CID 57297883

IUPAC2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1cccc(-c2ccc(OC(F)F)cc2)c1OC(F)F
InChIInChI=1S/C15H9F4NO5S/c16-14(17)24-10-6-4-9(5-7-10)11-2-1-3-12(13(11)25-15(18)19)26(22,23)20-8-21/h1-7,14-15H
InChIKeyMZBFABVFTANUBT-UHFFFAOYSA-N
MW391.30 g/mol
LogP3.58
Rot. Bonds7

About 2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide

2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide (PubChem CID 57297883) has the molecular formula C15H9F4NO5S and a molecular weight of 391.30 g/mol. Its IUPAC name is 2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide
PubChem CID57297883
Molecular FormulaC15H9F4NO5S
Molecular Weight391.30 g/mol
Exact Mass391.01
IUPAC Name2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1cccc(-c2ccc(OC(F)F)cc2)c1OC(F)F
InChIInChI=1S/C15H9F4NO5S/c16-14(17)24-10-6-4-9(5-7-10)11-2-1-3-12(13(11)25-15(18)19)26(22,23)20-8-21/h1-7,14-15H
InChIKeyMZBFABVFTANUBT-UHFFFAOYSA-N
XLogP3.58
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.58
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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Related Compounds

[5-[4-(2,2-Difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite
CID 18739182
5-[3-Fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride
CID 22467809
2-(Trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride
CID 56993494
N-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 57021957
N-(oxomethylidene)-3-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 57024837
2-[2-(difluoromethoxy)phenyl]-4-methoxy-N-(oxomethylidene)benzenesulfonamide
CID 57128880
4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 57163139
2-(2-methoxyphenyl)-N-(oxomethylidene)-4-(trifluoromethyl)benzenesulfonamide
CID 57315619
2-Methoxy-5-(trifluoromethyl)benzenesulfonamide
CID 57671160
5-[4-(1,2,2,3,3,4-Hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid
CID 58435904
5-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58947797
5-[1,1,1,3,3,3-Hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid
CID 59652968

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide?
The IUPAC name of 2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide (CID 57297883) is 2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide.
What is the SMILES notation for 2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide?
The canonical SMILES for 2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide is O=C=NS(=O)(=O)c1cccc(-c2ccc(OC(F)F)cc2)c1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide?
The InChIKey is MZBFABVFTANUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO5S/c16-14(17)24-10-6-4-9(5-7-10)11-2-1-3-12(13(11)25-15(18)19)26(22,23)20-8-21/h1-7,14-15H.
What are the key properties of 2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide?
2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide has a molecular weight of 391.30 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide is sourced from PubChem (CID 57297883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).