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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).