1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide

C16H12F4N2O3S — CID 169261201

IUPAC1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide
SMILESO=C1c2c(F)cccc2CN1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H12F4N2O3S/c17-13-3-1-2-11-9-22(15(23)14(11)13)8-10-4-6-12(7-5-10)21-26(24,25)16(18,19)20/h1-7,21H,8-9H2
InChIKeyIBOXNSNJUNRMAV-UHFFFAOYSA-N
MW388.34 g/mol
LogP3.24
Rot. Bonds4

About 1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide (PubChem CID 169261201) has the molecular formula C16H12F4N2O3S and a molecular weight of 388.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide
PubChem CID169261201
Molecular FormulaC16H12F4N2O3S
Molecular Weight388.34 g/mol
Exact Mass388.05
IUPAC Name1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide
SMILESO=C1c2c(F)cccc2CN1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H12F4N2O3S/c17-13-3-1-2-11-9-22(15(23)14(11)13)8-10-4-6-12(7-5-10)21-26(24,25)16(18,19)20/h1-7,21H,8-9H2
InChIKeyIBOXNSNJUNRMAV-UHFFFAOYSA-N
XLogP3.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide
CID 169261051
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-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide
CID 169261007
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 70327949
N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 169261095
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
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
N-[(4-fluorophenyl)methyl]-3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxamide
CID 7693237
6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 130430905
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 118377538
5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10409865
3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylate
CID 6966410

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide (CID 169261201) is 1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide is O=C1c2c(F)cccc2CN1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is IBOXNSNJUNRMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2O3S/c17-13-3-1-2-11-9-22(15(23)14(11)13)8-10-4-6-12(7-5-10)21-26(24,25)16(18,19)20/h1-7,21H,8-9H2.
What are the key properties of 1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 388.34 g/mol, XLogP of 3.24, 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-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 169261201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).