(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

C31H32Cl2FNO7S — CID 154732976

About (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

(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 (PubChem CID 154732976) has the molecular formula C31H32Cl2FNO7S and a molecular weight of 652.57 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 154732976
• Molecular Formula: C31H32Cl2FNO7S
• Molecular Weight: 652.57 g/mol
• Exact Mass: 651.13
• IUPAC Name: (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
• SMILES: COC[C@](C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H32Cl2FNO7S/c1-29(38,17-41-2)21-12-24-27(25(34)13-21)31(20-5-8-22(32)9-6-20,42-18-30(16-36)10-11-30)35(28(24)37)15-19-4-7-23(33)14-26(19)43(3,39)40/h4-9,12-14,36,38H,10-11,15-18H2,1-3H3/t29-,31+/m0/s1
• InChIKey: XPPOSVDBYKUPEU-IGYGKHONSA-N
• XLogP: 5.04
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COC[C@](C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1.

What is the InChIKey of (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?

The InChIKey is XPPOSVDBYKUPEU-IGYGKHONSA-N. The full InChI is InChI=1S/C31H32Cl2FNO7S/c1-29(38,17-41-2)21-12-24-27(25(34)13-21)31(20-5-8-22(32)9-6-20,42-18-30(16-36)10-11-30)35(28(24)37)15-19-4-7-23(33)14-26(19)43(3,39)40/h4-9,12-14,36,38H,10-11,15-18H2,1-3H3/t29-,31+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 652.57 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 154732976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).