(2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one

C27H27NO5S — CID 31647039

IUPAC(2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCCCCOc1cccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)c1
InChIInChI=1S/C27H27NO5S/c1-3-4-17-33-22-10-8-9-20(18-22)24-26(34(31,32)23-11-6-5-7-12-23)25(29)27(30)28(24)21-15-13-19(2)14-16-21/h5-16,18,24,29H,3-4,17H2,1-2H3/t24-/m1/s1
InChIKeyVKBBGJMHCVSPOI-XMMPIXPASA-N
MW477.58 g/mol
LogP5.51
Rot. Bonds8

About (2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one

(2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 31647039) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is (2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
PubChem CID31647039
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name(2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCCCCOc1cccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)c1
InChIInChI=1S/C27H27NO5S/c1-3-4-17-33-22-10-8-9-20(18-22)24-26(34(31,32)23-11-6-5-7-12-23)25(29)27(30)28(24)21-15-13-19(2)14-16-21/h5-16,18,24,29H,3-4,17H2,1-2H3/t24-/m1/s1
InChIKeyVKBBGJMHCVSPOI-XMMPIXPASA-N
XLogP5.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(benzenesulfonyl)-4-hydroxy-1,2-bis(4-methylphenyl)-2H-pyrrol-5-one
CID 95052259
(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1,2-diphenyl-2H-pyrrol-5-one
CID 1108919
(2R)-2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 95052535
(2S)-3-(benzenesulfonyl)-1-(4-bromophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 95052349
(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyl-2H-pyrrol-5-one
CID 95052476
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108577761
3-(benzenesulfonyl)-1-(4-bromophenyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 53017674
1-(4-chlorophenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017617
4-hydroxy-1-(4-methoxyphenyl)-3-(2-methylpropanoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108688953
methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 30845007
1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857968
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108618855

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one (CID 31647039) is (2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one is CCCCOc1cccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)c1.
What is the InChIKey of (2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is VKBBGJMHCVSPOI-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27NO5S/c1-3-4-17-33-22-10-8-9-20(18-22)24-26(34(31,32)23-11-6-5-7-12-23)25(29)27(30)28(24)21-15-13-19(2)14-16-21/h5-16,18,24,29H,3-4,17H2,1-2H3/t24-/m1/s1.
What are the key properties of (2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one?
(2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 477.58 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(benzenesulfonyl)-2-(3-butoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 31647039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).