2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one

C30H31Cl2FN2O5S — CID 135281432

IUPAC2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one
SMILESCN1CCC(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)C3(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H31Cl2FN2O5S/c1-29(37,19-10-12-34(2)13-11-19)21-14-24-27(25(33)15-21)30(38,20-5-8-22(31)9-6-20)35(28(24)36)17-18-4-7-23(32)16-26(18)41(3,39)40/h4-9,14-16,19,37-38H,10-13,17H2,1-3H3
InChIKeyNNVXEGMVOBLWBC-UHFFFAOYSA-N
MW621.56 g/mol
LogP4.93
Rot. Bonds6

About 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one

2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one (PubChem CID 135281432) has the molecular formula C30H31Cl2FN2O5S and a molecular weight of 621.56 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one.

Molecular Properties

Compound Name2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one
PubChem CID135281432
Molecular FormulaC30H31Cl2FN2O5S
Molecular Weight621.56 g/mol
Exact Mass620.13
IUPAC Name2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one
SMILESCN1CCC(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)C3(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H31Cl2FN2O5S/c1-29(37,19-10-12-34(2)13-11-19)21-14-24-27(25(33)15-21)30(38,20-5-8-22(31)9-6-20)35(28(24)36)17-18-4-7-23(32)16-26(18)41(3,39)40/h4-9,14-16,19,37-38H,10-13,17H2,1-3H3
InChIKeyNNVXEGMVOBLWBC-UHFFFAOYSA-N
XLogP4.93
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one?
The IUPAC name of 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one (CID 135281432) is 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one.
What is the SMILES notation for 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one?
The canonical SMILES for 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one is CN1CCC(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)C3(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one?
The InChIKey is NNVXEGMVOBLWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN2O5S/c1-29(37,19-10-12-34(2)13-11-19)21-14-24-27(25(33)15-21)30(38,20-5-8-22(31)9-6-20)35(28(24)36)17-18-4-7-23(32)16-26(18)41(3,39)40/h4-9,14-16,19,37-38H,10-13,17H2,1-3H3.
What are the key properties of 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one?
2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one has a molecular weight of 621.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one is sourced from PubChem (CID 135281432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).