dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate

C20H26N2O7S — CID 55906541

IUPACdimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
InChIInChI=1S/C20H26N2O7S/c1-28-19(24)15-7-8-16(20(25)29-2)17(13-15)30(26,27)22-11-9-21(10-12-22)18(23)14-5-3-4-6-14/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyIQCVGWOEDJLCOV-UHFFFAOYSA-N
MW438.50 g/mol
LogP1.28
Rot. Bonds5

About dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate

dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate (PubChem CID 55906541) has the molecular formula C20H26N2O7S and a molecular weight of 438.50 g/mol. Its IUPAC name is dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
PubChem CID55906541
Molecular FormulaC20H26N2O7S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Namedimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
InChIInChI=1S/C20H26N2O7S/c1-28-19(24)15-7-8-16(20(25)29-2)17(13-15)30(26,27)22-11-9-21(10-12-22)18(23)14-5-3-4-6-14/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyIQCVGWOEDJLCOV-UHFFFAOYSA-N
XLogP1.28
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 55352650
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119969153
methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
CID 89310789
dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55361758
cyclohexyl-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347022
cyclohexyl-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347019
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 97245733
dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55488919
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate (CID 55906541) is dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)c1.
What is the InChIKey of dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The InChIKey is IQCVGWOEDJLCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O7S/c1-28-19(24)15-7-8-16(20(25)29-2)17(13-15)30(26,27)22-11-9-21(10-12-22)18(23)14-5-3-4-6-14/h7-8,13-14H,3-6,9-12H2,1-2H3.
What are the key properties of dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate has a molecular weight of 438.50 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 55906541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).