1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide

C15H10F4N2O3S — CID 169261194

IUPAC1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide
SMILESO=C1c2cc(F)ccc2N1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H10F4N2O3S/c16-10-3-6-13-12(7-10)14(22)21(13)8-9-1-4-11(5-2-9)20-25(23,24)15(17,18)19/h1-7,20H,8H2
InChIKeyHSDLDJPJMHMBAN-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.25
Rot. Bonds4

About 1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide (PubChem CID 169261194) has the molecular formula C15H10F4N2O3S and a molecular weight of 374.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide
PubChem CID169261194
Molecular FormulaC15H10F4N2O3S
Molecular Weight374.32 g/mol
Exact Mass374.03
IUPAC Name1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide
SMILESO=C1c2cc(F)ccc2N1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H10F4N2O3S/c16-10-3-6-13-12(7-10)14(22)21(13)8-9-1-4-11(5-2-9)20-25(23,24)15(17,18)19/h1-7,20H,8H2
InChIKeyHSDLDJPJMHMBAN-UHFFFAOYSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

1,1,1-trifluoro-N-[4-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide
CID 169261007
1,1,1-trifluoro-N-[4-[[8-oxo-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]phenyl]methanesulfonamide
CID 169261170
1-[(6-chloro-3-pyridinyl)methyl]-5-fluoroindole-2,3-dione
CID 18071807
1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide
CID 169261201
(3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one
CID 177422444
5-fluoro-1-(2-hydroxyethyl)indole-2,3-dione
CID 14624170
1-[(4-chloro-2-fluorophenyl)methyl]-5-fluoroindole-2,3-dione
CID 114850024
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 169261095
5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]indole-2,3-dione
CID 71729053
(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(4-fluorophenyl)-2-oxoindole-5-sulfonamide
CID 59908282
2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid
CID 58727995

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide (CID 169261194) is 1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide is O=C1c2cc(F)ccc2N1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is HSDLDJPJMHMBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2O3S/c16-10-3-6-13-12(7-10)14(22)21(13)8-9-1-4-11(5-2-9)20-25(23,24)15(17,18)19/h1-7,20H,8H2.
What are the key properties of 1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 374.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 169261194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).