dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate

C21H22N2O7S — CID 55352650

IUPACdimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H22N2O7S/c1-29-20(25)16-8-9-17(21(26)30-2)18(14-16)31(27,28)23-12-10-22(11-13-23)19(24)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3
InChIKeySRKGKVOKNUZHAR-UHFFFAOYSA-N
MW446.48 g/mol
LogP1.41
Rot. Bonds5

About dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate

dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate (PubChem CID 55352650) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
PubChem CID55352650
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Namedimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H22N2O7S/c1-29-20(25)16-8-9-17(21(26)30-2)18(14-16)31(27,28)23-12-10-22(11-13-23)19(24)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3
InChIKeySRKGKVOKNUZHAR-UHFFFAOYSA-N
XLogP1.41
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55906541
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 8799910
[4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23964874
dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55361758
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55434767
dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55488919
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
CID 55534420

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate (CID 55352650) is dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate?
The InChIKey is SRKGKVOKNUZHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-29-20(25)16-8-9-17(21(26)30-2)18(14-16)31(27,28)23-12-10-22(11-13-23)19(24)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3.
What are the key properties of dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate?
dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate has a molecular weight of 446.48 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 55352650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).