methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate

C23H27N3O5S — CID 19614455

IUPACmethyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-31-23(28)19-6-4-18(5-7-19)17-24-13-15-25(16-14-24)32(29,30)21-10-8-20(9-11-21)26-12-2-3-22(26)27/h4-11H,2-3,12-17H2,1H3
InChIKeyWCPGUPLDFJTWKF-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.11
Rot. Bonds6

About methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate

methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate (PubChem CID 19614455) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate
PubChem CID19614455
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Namemethyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-31-23(28)19-6-4-18(5-7-19)17-24-13-15-25(16-14-24)32(29,30)21-10-8-20(9-11-21)26-12-2-3-22(26)27/h4-11H,2-3,12-17H2,1H3
InChIKeyWCPGUPLDFJTWKF-UHFFFAOYSA-N
XLogP2.11
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
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methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
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methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
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methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
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1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
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methyl 4-piperidin-1-ylsulfonylbenzoate
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methyl 4-chloro-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]benzoate
CID 39969691
methyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate (CID 19614455) is methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate?
The InChIKey is WCPGUPLDFJTWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-31-23(28)19-6-4-18(5-7-19)17-24-13-15-25(16-14-24)32(29,30)21-10-8-20(9-11-21)26-12-2-3-22(26)27/h4-11H,2-3,12-17H2,1H3.
What are the key properties of methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate has a molecular weight of 457.55 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 19614455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).