aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one

C24H24N2O4S — CID 3243559

IUPACaniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one
SMILESCc1ccc(C2C(S(C)(=O)=O)=C(O)C(=O)N2c2ccccc2)cc1.Nc1ccccc1
InChIInChI=1S/C18H17NO4S.C6H7N/c1-12-8-10-13(11-9-12)15-17(24(2,22)23)16(20)18(21)19(15)14-6-4-3-5-7-14;7-6-4-2-1-3-5-6/h3-11,15,20H,1-2H3;1-5H,7H2
InChIKeyLHXIYCRCIBJKML-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.17
Rot. Bonds3

About aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one

aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one (PubChem CID 3243559) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Nameaniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one
PubChem CID3243559
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Nameaniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one
SMILESCc1ccc(C2C(S(C)(=O)=O)=C(O)C(=O)N2c2ccccc2)cc1.Nc1ccccc1
InChIInChI=1S/C18H17NO4S.C6H7N/c1-12-8-10-13(11-9-12)15-17(24(2,22)23)16(20)18(21)19(15)14-6-4-3-5-7-14;7-6-4-2-1-3-5-6/h3-11,15,20H,1-2H3;1-5H,7H2
InChIKeyLHXIYCRCIBJKML-UHFFFAOYSA-N
XLogP4.17
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-3-methylsulfonyl-1,2-diphenyl-2H-pyrrol-5-one
CID 802741
(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1,2-diphenyl-2H-pyrrol-5-one
CID 1108919
(2R)-3-(benzenesulfonyl)-4-hydroxy-1,2-bis(4-methylphenyl)-2H-pyrrol-5-one
CID 95052259
(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyl-2H-pyrrol-5-one
CID 95052476
4-(4-methylphenyl)-1-phenylazetidine-2,3-dione
CID 14084640
(2S)-1-(2-aminoethyl)-4-hydroxy-3-methylsulfonyl-2-phenyl-2H-pyrrol-5-one
CID 704745
2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 53017761
(2R)-3-acetyl-4-hydroxy-1,2-diphenyl-2H-pyrrol-5-one
CID 790603
1-(4-chlorophenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017617
(2S)-3-(benzenesulfonyl)-1-(4-bromophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 95052349
3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 3124166
(2R)-2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 95052535

Frequently Asked Questions

What is the IUPAC name of aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one?
The IUPAC name of aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one (CID 3243559) is aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one?
The canonical SMILES for aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one is Cc1ccc(C2C(S(C)(=O)=O)=C(O)C(=O)N2c2ccccc2)cc1.Nc1ccccc1.
What is the InChIKey of aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one?
The InChIKey is LHXIYCRCIBJKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S.C6H7N/c1-12-8-10-13(11-9-12)15-17(24(2,22)23)16(20)18(21)19(15)14-6-4-3-5-7-14;7-6-4-2-1-3-5-6/h3-11,15,20H,1-2H3;1-5H,7H2.
What are the key properties of aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one?
aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one has a molecular weight of 436.53 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;4-hydroxy-2-(4-methylphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 3243559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).