[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C20H25N3O5S — CID 3922700

IUPAC[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C20H25N3O5S/c1-15-8-9-16(29(26,27)23-11-4-3-5-12-23)13-17(15)21-19(24)14-28-20(25)18-7-6-10-22(18)2/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,21,24)
InChIKeyJRQMBZKONFLZDY-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.30
Rot. Bonds6

About [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 3922700) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID3922700
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C20H25N3O5S/c1-15-8-9-16(29(26,27)23-11-4-3-5-12-23)13-17(15)21-19(24)14-28-20(25)18-7-6-10-22(18)2/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,21,24)
InChIKeyJRQMBZKONFLZDY-UHFFFAOYSA-N
XLogP2.30
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1H-Pyrrole-2-carboxylic acid, 1-((2-amino-5-methylphenyl)sulfonyl)-, ethyl ester
CID 464830
[1-[5-(Dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3298679
[2-(4-Methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4253900
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
[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-Methyl-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 3561878
[2-[5-(Diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 4540065
[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
methyl 1-methyl-4-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 6623860

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 3922700) is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cccn1C.
What is the InChIKey of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is JRQMBZKONFLZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-15-8-9-16(29(26,27)23-11-4-3-5-12-23)13-17(15)21-19(24)14-28-20(25)18-7-6-10-22(18)2/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,21,24).
What are the key properties of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 3922700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).