1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C27H26ClNO4S — CID 53017800

IUPAC1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3ccc(Cl)cc3)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H26ClNO4S/c1-17(2)20-8-10-21(11-9-20)24-26(34(32,33)23-14-4-18(3)5-15-23)25(30)27(31)29(24)16-19-6-12-22(28)13-7-19/h4-15,17,24,30H,16H2,1-3H3
InChIKeyZNENDKOQBSCRIC-UHFFFAOYSA-N
MW496.03 g/mol
LogP6.10
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 53017800) has the molecular formula C27H26ClNO4S and a molecular weight of 496.03 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID53017800
Molecular FormulaC27H26ClNO4S
Molecular Weight496.03 g/mol
Exact Mass495.13
IUPAC Name1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3ccc(Cl)cc3)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H26ClNO4S/c1-17(2)20-8-10-21(11-9-20)24-26(34(32,33)23-14-4-18(3)5-15-23)25(30)27(31)29(24)16-19-6-12-22(28)13-7-19/h4-15,17,24,30H,16H2,1-3H3
InChIKeyZNENDKOQBSCRIC-UHFFFAOYSA-N
XLogP6.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 53017800) is 1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3ccc(Cl)cc3)C2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is ZNENDKOQBSCRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO4S/c1-17(2)20-8-10-21(11-9-20)24-26(34(32,33)23-14-4-18(3)5-15-23)25(30)27(31)29(24)16-19-6-12-22(28)13-7-19/h4-15,17,24,30H,16H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 496.03 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 53017800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).