2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one

C22H16Cl2FNO3S — CID 175831726

IUPAC2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one
SMILESCS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cccc(F)c2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2FNO3S/c1-30(28,29)19-11-16(24)10-7-14(19)12-26-21(13-5-8-15(23)9-6-13)20-17(22(26)27)3-2-4-18(20)25/h2-11,21H,12H2,1H3
InChIKeyCFDIQMYIKFRPKN-UHFFFAOYSA-N
MW464.35 g/mol
LogP5.28
Rot. Bonds4

About 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one

2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one (PubChem CID 175831726) has the molecular formula C22H16Cl2FNO3S and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one
PubChem CID175831726
Molecular FormulaC22H16Cl2FNO3S
Molecular Weight464.35 g/mol
Exact Mass463.02
IUPAC Name2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one
SMILESCS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cccc(F)c2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2FNO3S/c1-30(28,29)19-11-16(24)10-7-14(19)12-26-21(13-5-8-15(23)9-6-13)20-17(22(26)27)3-2-4-18(20)25/h2-11,21H,12H2,1H3
InChIKeyCFDIQMYIKFRPKN-UHFFFAOYSA-N
XLogP5.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one (CID 175831726) is 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one is CS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cccc(F)c2C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one?
The InChIKey is CFDIQMYIKFRPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FNO3S/c1-30(28,29)19-11-16(24)10-7-14(19)12-26-21(13-5-8-15(23)9-6-13)20-17(22(26)27)3-2-4-18(20)25/h2-11,21H,12H2,1H3.
What are the key properties of 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one?
2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one has a molecular weight of 464.35 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 175831726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).