4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide

C20H20N2O7S — CID 40941500

IUPAC4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
SMILESCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIInChI=1S/C20H20N2O7S/c1-11(23)17-18(15-9-6-13(28-2)10-16(15)29-3)22(20(25)19(17)24)12-4-7-14(8-5-12)30(21,26)27/h4-10,18,24H,1-3H3,(H2,21,26,27)/t18-/m0/s1
InChIKeyRJAKSEJMQRRDQW-SFHVURJKSA-N
MW432.45 g/mol
LogP1.84
Rot. Bonds6

About 4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide

4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide (PubChem CID 40941500) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
PubChem CID40941500
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
SMILESCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIInChI=1S/C20H20N2O7S/c1-11(23)17-18(15-9-6-13(28-2)10-16(15)29-3)22(20(25)19(17)24)12-4-7-14(8-5-12)30(21,26)27/h4-10,18,24H,1-3H3,(H2,21,26,27)/t18-/m0/s1
InChIKeyRJAKSEJMQRRDQW-SFHVURJKSA-N
XLogP1.84
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
CID 7068202
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 1112595
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 7408970
(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 40909817
3-acetyl-2-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2889320
4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 4671636
ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54676164
2-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
CID 7307909
4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 7478423
4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 40941574
3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 2888991
4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzenesulfonamide
CID 108699545

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide (CID 40941500) is 4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide is COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1.
What is the InChIKey of 4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide?
The InChIKey is RJAKSEJMQRRDQW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-11(23)17-18(15-9-6-13(28-2)10-16(15)29-3)22(20(25)19(17)24)12-4-7-14(8-5-12)30(21,26)27/h4-10,18,24H,1-3H3,(H2,21,26,27)/t18-/m0/s1.
What are the key properties of 4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide?
4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide has a molecular weight of 432.45 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 40941500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).