6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one

C22H15BrCl2FNO4S — CID 135281646

IUPAC6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one
SMILESCS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cc(Br)cc(F)c2C1(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15BrCl2FNO4S/c1-32(30,31)19-10-16(25)5-2-12(19)11-27-21(28)17-8-14(23)9-18(26)20(17)22(27,29)13-3-6-15(24)7-4-13/h2-10,29H,11H2,1H3
InChIKeyHDKBINMGPARZFH-UHFFFAOYSA-N
MW559.24 g/mol
LogP5.15
Rot. Bonds4

About 6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one

6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one (PubChem CID 135281646) has the molecular formula C22H15BrCl2FNO4S and a molecular weight of 559.24 g/mol. Its IUPAC name is 6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one
PubChem CID135281646
Molecular FormulaC22H15BrCl2FNO4S
Molecular Weight559.24 g/mol
Exact Mass556.93
IUPAC Name6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one
SMILESCS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cc(Br)cc(F)c2C1(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15BrCl2FNO4S/c1-32(30,31)19-10-16(25)5-2-12(19)11-27-21(28)17-8-14(23)9-18(26)20(17)22(27,29)13-3-6-15(24)7-4-13/h2-10,29H,11H2,1H3
InChIKeyHDKBINMGPARZFH-UHFFFAOYSA-N
XLogP5.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.24
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282313
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
CID 159406331
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
CID 135281493
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[(2R)-2-hydroxy-1-methoxypropan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 154732976
1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 154732994
3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid
CID 135347306
6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
CID 145283241
6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-hydroxyisoindol-1-one;1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-5-prop-1-en-2-ylisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 165060775
(3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one
CID 135282963
1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 135283101
(3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 137405340
(3R)-2-[[4-chloro-2-[(R)-methylsulfinyl]phenyl]methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 154732974

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one?
The IUPAC name of 6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one (CID 135281646) is 6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one.
What is the SMILES notation for 6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one?
The canonical SMILES for 6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one is CS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cc(Br)cc(F)c2C1(O)c1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one?
The InChIKey is HDKBINMGPARZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2FNO4S/c1-32(30,31)19-10-16(25)5-2-12(19)11-27-21(28)17-8-14(23)9-18(26)20(17)22(27,29)13-3-6-15(24)7-4-13/h2-10,29H,11H2,1H3.
What are the key properties of 6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one?
6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one has a molecular weight of 559.24 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one is sourced from PubChem (CID 135281646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).