1,1,1-trifluoro-N-[4-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide

C15H11F3N2O3S — CID 169261007

IUPAC1,1,1-trifluoro-N-[4-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide
SMILESO=C1c2ccccc2N1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)24(22,23)19-11-7-5-10(6-8-11)9-20-13-4-2-1-3-12(13)14(20)21/h1-8,19H,9H2
InChIKeyYROMROBTCKIDOZ-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.11
Rot. Bonds4

About 1,1,1-trifluoro-N-[4-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide (PubChem CID 169261007) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[(8-oxo-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-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide
PubChem CID169261007
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name1,1,1-trifluoro-N-[4-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide
SMILESO=C1c2ccccc2N1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)24(22,23)19-11-7-5-10(6-8-11)9-20-13-4-2-1-3-12(13)14(20)21/h1-8,19H,9H2
InChIKeyYROMROBTCKIDOZ-UHFFFAOYSA-N
XLogP3.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[[8-oxo-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]phenyl]methanesulfonamide
CID 169261170
1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide
CID 169261201
1-[[4-(difluoromethoxy)phenyl]methyl]indole-2,3-dione
CID 171797054
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid
CID 175153636
2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione
CID 168638063
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid
CID 159849106
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-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 108781141

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-[(8-oxo-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-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide (CID 169261007) is 1,1,1-trifluoro-N-[4-[(8-oxo-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-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-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide is O=C1c2ccccc2N1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[4-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is YROMROBTCKIDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c16-15(17,18)24(22,23)19-11-7-5-10(6-8-11)9-20-13-4-2-1-3-12(13)14(20)21/h1-8,19H,9H2.
What are the key properties of 1,1,1-trifluoro-N-[4-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 356.33 g/mol, XLogP of 3.11, 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-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 169261007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).