(2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one

C25H21NO7S — CID 95052455

IUPAC(2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H21NO7S/c1-31-18-10-8-17(9-11-18)22-24(34(29,30)19-5-3-2-4-6-19)23(27)25(28)26(22)14-16-7-12-20-21(13-16)33-15-32-20/h2-13,22,27H,14-15H2,1H3/t22-/m0/s1
InChIKeySTXDJCQQFAZONQ-QFIPXVFZSA-N
MW479.51 g/mol
LogP3.75
Rot. Bonds6

About (2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one

(2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 95052455) has the molecular formula C25H21NO7S and a molecular weight of 479.51 g/mol. Its IUPAC name is (2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID95052455
Molecular FormulaC25H21NO7S
Molecular Weight479.51 g/mol
Exact Mass479.10
IUPAC Name(2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H21NO7S/c1-31-18-10-8-17(9-11-18)22-24(34(29,30)19-5-3-2-4-6-19)23(27)25(28)26(22)14-16-7-12-20-21(13-16)33-15-32-20/h2-13,22,27H,14-15H2,1H3/t22-/m0/s1
InChIKeySTXDJCQQFAZONQ-QFIPXVFZSA-N
XLogP3.75
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017722
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689367
1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 50774033
(2R)-3-(benzenesulfonyl)-2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 95052468
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689347
(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073360
(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
CID 95052584
3-(benzenesulfonyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 53017709
3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 53017845
3-(benzenesulfonyl)-1-benzyl-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 53017685
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689381
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689397

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (CID 95052455) is (2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is STXDJCQQFAZONQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21NO7S/c1-31-18-10-8-17(9-11-18)22-24(34(29,30)19-5-3-2-4-6-19)23(27)25(28)26(22)14-16-7-12-20-21(13-16)33-15-32-20/h2-13,22,27H,14-15H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
(2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 479.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 95052455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).