[1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate

C23H24N2O5S — CID 67611362

IUPAC[1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate
SMILESCC(=O)OC(Cc1ccc(C(=O)c2ccccc2)n1C)(CS(N)(=O)=O)c1ccccc1
InChIInChI=1S/C23H24N2O5S/c1-17(26)30-23(16-31(24,28)29,19-11-7-4-8-12-19)15-20-13-14-21(25(20)2)22(27)18-9-5-3-6-10-18/h3-14H,15-16H2,1-2H3,(H2,24,28,29)
InChIKeyQTFRROJILULJGF-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.55
Rot. Bonds8

About [1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate

[1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate (PubChem CID 67611362) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is [1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate
PubChem CID67611362
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name[1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate
SMILESCC(=O)OC(Cc1ccc(C(=O)c2ccccc2)n1C)(CS(N)(=O)=O)c1ccccc1
InChIInChI=1S/C23H24N2O5S/c1-17(26)30-23(16-31(24,28)29,19-11-7-4-8-12-19)15-20-13-14-21(25(20)2)22(27)18-9-5-3-6-10-18/h3-14H,15-16H2,1-2H3,(H2,24,28,29)
InChIKeyQTFRROJILULJGF-UHFFFAOYSA-N
XLogP2.55
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide
CID 67611612
1-(5-benzoyl-1-methylpyrrol-2-yl)-1-phenylethanesulfonamide
CID 67611226
3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide
CID 67611803
2-(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)-2-hydroxy-2-phenylethanesulfonamide
CID 67611664
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide
CID 67611400
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-benzoyl-1-methylpyrrol-2-yl)acetate
CID 20980677
(2,3-diamino-1,1,1-triphenylpropan-2-yl) acetate
CID 141429287
amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
CID 171511988
(5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid
CID 87995518

Frequently Asked Questions

What is the IUPAC name of [1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate?
The IUPAC name of [1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate (CID 67611362) is [1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate.
What is the SMILES notation for [1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate?
The canonical SMILES for [1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate is CC(=O)OC(Cc1ccc(C(=O)c2ccccc2)n1C)(CS(N)(=O)=O)c1ccccc1.
What is the InChIKey of [1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate?
The InChIKey is QTFRROJILULJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-17(26)30-23(16-31(24,28)29,19-11-7-4-8-12-19)15-20-13-14-21(25(20)2)22(27)18-9-5-3-6-10-18/h3-14H,15-16H2,1-2H3,(H2,24,28,29).
What are the key properties of [1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate?
[1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate has a molecular weight of 440.52 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate is sourced from PubChem (CID 67611362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).