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

C16H10F6N2O3S — CID 169261170

IUPAC1,1,1-trifluoro-N-[4-[[8-oxo-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]phenyl]methanesulfonamide
SMILESO=C1c2c(cccc2C(F)(F)F)N1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H10F6N2O3S/c17-15(18,19)11-2-1-3-12-13(11)14(25)24(12)8-9-4-6-10(7-5-9)23-28(26,27)16(20,21)22/h1-7,23H,8H2
InChIKeySRLLNWCDWRBHTE-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.13
Rot. Bonds4

About 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

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 (PubChem CID 169261170) has the molecular formula C16H10F6N2O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-[[8-oxo-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]phenyl]methanesulfonamide
PubChem CID169261170
Molecular FormulaC16H10F6N2O3S
Molecular Weight424.32 g/mol
Exact Mass424.03
IUPAC Name1,1,1-trifluoro-N-[4-[[8-oxo-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]phenyl]methanesulfonamide
SMILESO=C1c2c(cccc2C(F)(F)F)N1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H10F6N2O3S/c17-15(18,19)11-2-1-3-12-13(11)14(25)24(12)8-9-4-6-10(7-5-9)23-28(26,27)16(20,21)22/h1-7,23H,8H2
InChIKeySRLLNWCDWRBHTE-UHFFFAOYSA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide
CID 169261194
1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide
CID 169261201
1,1,1-trifluoro-N-[4-[(3-methyl-7-oxo-4,5-dihydro-[1,2]oxazolo[5,4-c]pyridin-6-yl)methyl]phenyl]methanesulfonamide
CID 169261205
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide
CID 35341141
1-benzyl-4-fluoroindole-2,3-dione
CID 73294017
N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 169261095
N-(4-aminophenyl)-1,1,1-trifluoromethanesulfonamide
CID 43602626
4-chloro-1-[(3-chloro-4-fluorophenyl)methyl]indole-2,3-dione
CID 103038332
1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione
CID 129218535
N-[4-[[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]methyl]phenyl]methanesulfonamide
CID 69107790
1,1,1-trifluoro-N-[3-(4-methylphenyl)phenyl]methanesulfonamide
CID 175234546

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(cccc2C(F)(F)F)N1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is SRLLNWCDWRBHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O3S/c17-15(18,19)11-2-1-3-12-13(11)14(25)24(12)8-9-4-6-10(7-5-9)23-28(26,27)16(20,21)22/h1-7,23H,8H2.
What are the key properties of 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?
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 has a molecular weight of 424.32 g/mol, XLogP of 4.13, 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-[[8-oxo-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 169261170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).