ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate

C19H25N3O4S — CID 22515772

IUPACethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1C
InChIInChI=1S/C19H25N3O4S/c1-3-26-19(23)18-13-17(15-20(18)2)27(24,25)22-11-9-21(10-12-22)14-16-7-5-4-6-8-16/h4-8,13,15H,3,9-12,14H2,1-2H3
InChIKeyGXWUEXZIQRSZJF-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.71
Rot. Bonds6

About ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate

ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 22515772) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID22515772
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nameethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1C
InChIInChI=1S/C19H25N3O4S/c1-3-26-19(23)18-13-17(15-20(18)2)27(24,25)22-11-9-21(10-12-22)14-16-7-5-4-6-8-16/h4-8,13,15H,3,9-12,14H2,1-2H3
InChIKeyGXWUEXZIQRSZJF-UHFFFAOYSA-N
XLogP1.71
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
CID 2107828
methyl 5-[(benzylamino)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2810316
Ethyl 1-methyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylate
CID 6623801
Methyl 4-(cyclohexylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515634
Ethyl 1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylate
CID 22515810
1H-Pyrrole-2-carboxylic acid, 1-((5-methyl-2-nitrophenyl)sulfonyl)-, ethyl ester
CID 464829
1H-Pyrrole-2-carboxylic acid, 1-((2-amino-5-methylphenyl)sulfonyl)-, ethyl ester
CID 464830
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2551149
ethyl 4-({[5-(ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]sulfonyl}amino)piperidine-1-carboxylate
CID 3243586
ethyl 4-{[5-(ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]sulfonyl}piperazine-1-carboxylate
CID 3245578
[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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate (CID 22515772) is ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1C.
What is the InChIKey of ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is GXWUEXZIQRSZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-3-26-19(23)18-13-17(15-20(18)2)27(24,25)22-11-9-21(10-12-22)14-16-7-5-4-6-8-16/h4-8,13,15H,3,9-12,14H2,1-2H3.
What are the key properties of ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 22515772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).