[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

C22H21N3O6S — CID 2547983

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H21N3O6S/c1-25-12-6-11-19(25)21(27)24-20(26)15-31-22(28)17-9-5-10-18(13-17)32(29,30)23-14-16-7-3-2-4-8-16/h2-13,23H,14-15H2,1H3,(H,24,26,27)
InChIKeyLHPFGFUZPIXOBH-UHFFFAOYSA-N
MW455.49 g/mol
LogP1.62
Rot. Bonds8

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 2547983) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID2547983
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H21N3O6S/c1-25-12-6-11-19(25)21(27)24-20(26)15-31-22(28)17-9-5-10-18(13-17)32(29,30)23-14-16-7-3-2-4-8-16/h2-13,23H,14-15H2,1H3,(H,24,26,27)
InChIKeyLHPFGFUZPIXOBH-UHFFFAOYSA-N
XLogP1.62
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
CID 2107828
ethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
CID 46897973
1H-Pyrrole-2-carboxylic acid, 1-((2-amino-5-methylphenyl)sulfonyl)-, ethyl ester
CID 464830
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2481198
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2551149
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2998305
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3485661
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4780076
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 4840590
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate
CID 5170457
methyl 4-{[benzyl(tert-butyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate
CID 20938572
Ethyl 12-(benzenesulfonyl)-3-benzyl-13-oxo-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate
CID 137658468

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (CID 2547983) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is Cn1cccc1C(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is LHPFGFUZPIXOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-25-12-6-11-19(25)21(27)24-20(26)15-31-22(28)17-9-5-10-18(13-17)32(29,30)23-14-16-7-3-2-4-8-16/h2-13,23H,14-15H2,1H3,(H,24,26,27).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 455.49 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 2547983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).