[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C20H25N3O6S — CID 4253900

IUPAC[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cccn2C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H25N3O6S/c1-22-10-6-7-16(22)20(25)29-14-19(24)21-15-8-9-17(28-2)18(13-15)30(26,27)23-11-4-3-5-12-23/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,21,24)
InChIKeyYJKFENOHIMGALT-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.00
Rot. Bonds7

About [2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 4253900) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is [2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID4253900
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cccn2C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H25N3O6S/c1-22-10-6-7-16(22)20(25)29-14-19(24)21-15-8-9-17(28-2)18(13-15)30(26,27)23-11-4-3-5-12-23/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,21,24)
InChIKeyYJKFENOHIMGALT-UHFFFAOYSA-N
XLogP2.00
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-Methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2352062
N-[4-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)oxy]phenyl]furan-2-carboxamide
CID 2526980
[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
N-(3-Chloro-4-methoxyphenyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
CID 16017853
N-(4-Ethoxyphenyl)-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 16018604
N-Ethyl-N-(4-methoxyphenyl)-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 16018698
N-(4-ethoxy-3-morpholinosulfonyl-phenyl)-3-pyrrol-1-yl-benzamide
CID 16318005
N-(2-methoxyphenyl)-1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 17398405
Methyl 4-[(3-methoxyphenyl)sulfamoyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 22515623
ethyl 4-[(3-methoxyphenyl)sulfamoyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 22515725
Ethyl 4-[(2,4-dimethoxyphenyl)sulfamoyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 22515736

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 4253900) is [2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is COc1ccc(NC(=O)COC(=O)c2cccn2C)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is YJKFENOHIMGALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-22-10-6-7-16(22)20(25)29-14-19(24)21-15-8-9-17(28-2)18(13-15)30(26,27)23-11-4-3-5-12-23/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,21,24).
What are the key properties of [2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4253900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).