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

C18H15BrN2O5S — CID 40941574

IUPAC4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O5S/c1-10(22)15-16(11-2-4-12(19)5-3-11)21(18(24)17(15)23)13-6-8-14(9-7-13)27(20,25)26/h2-9,16,23H,1H3,(H2,20,25,26)/t16-/m0/s1
InChIKeyCLQPOPZPVQEMJE-INIZCTEOSA-N
MW451.30 g/mol
LogP2.59
Rot. Bonds4

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

4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide (PubChem CID 40941574) has the molecular formula C18H15BrN2O5S and a molecular weight of 451.30 g/mol. Its IUPAC name is 4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
PubChem CID40941574
Molecular FormulaC18H15BrN2O5S
Molecular Weight451.30 g/mol
Exact Mass449.99
IUPAC Name4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O5S/c1-10(22)15-16(11-2-4-12(19)5-3-11)21(18(24)17(15)23)13-6-8-14(9-7-13)27(20,25)26/h2-9,16,23H,1H3,(H2,20,25,26)/t16-/m0/s1
InChIKeyCLQPOPZPVQEMJE-INIZCTEOSA-N
XLogP2.59
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 7478423
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 7008582
(2R)-3-acetyl-2-(4-bromophenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1345494
(2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1106612
ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54679389
ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54676164
4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide
CID 108678459
4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 40941500
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 790607
3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 3124166
(2R)-3-acetyl-4-hydroxy-1,2-diphenyl-2H-pyrrol-5-one
CID 790603
(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1112584

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide (CID 40941574) is 4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide is CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide?
The InChIKey is CLQPOPZPVQEMJE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15BrN2O5S/c1-10(22)15-16(11-2-4-12(19)5-3-11)21(18(24)17(15)23)13-6-8-14(9-7-13)27(20,25)26/h2-9,16,23H,1H3,(H2,20,25,26)/t16-/m0/s1.
What are the key properties of 4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide?
4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide has a molecular weight of 451.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 40941574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).