[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C19H23N3O5S — CID 8886539

IUPAC[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H23N3O5S/c1-20-9-5-8-17(20)19(24)27-14-18(23)21-10-12-22(13-11-21)28(25,26)15-16-6-3-2-4-7-16/h2-9H,10-15H2,1H3
InChIKeyWLHYXVBJPLFPMU-UHFFFAOYSA-N
MW405.48 g/mol
LogP0.86
Rot. Bonds6

About [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 8886539) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID8886539
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H23N3O5S/c1-20-9-5-8-17(20)19(24)27-14-18(23)21-10-12-22(13-11-21)28(25,26)15-16-6-3-2-4-7-16/h2-9H,10-15H2,1H3
InChIKeyWLHYXVBJPLFPMU-UHFFFAOYSA-N
XLogP0.86
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2526458
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228982
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 55397647
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397085
4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
CID 120587104
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886506
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55399665
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 9298679
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 8886539) is [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is WLHYXVBJPLFPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-20-9-5-8-17(20)19(24)27-14-18(23)21-10-12-22(13-11-21)28(25,26)15-16-6-3-2-4-7-16/h2-9H,10-15H2,1H3.
What are the key properties of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 8886539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).