methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate

C18H19ClN2O4S — CID 26527277

IUPACmethyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-25-18(22)14-6-8-15(9-7-14)26(23,24)21-12-10-20(11-13-21)17-5-3-2-4-16(17)19/h2-9H,10-13H2,1H3
InChIKeyXEYHYQWDKKEKPL-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.64
Rot. Bonds4

About methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate

methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 26527277) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID26527277
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Namemethyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-25-18(22)14-6-8-15(9-7-14)26(23,24)21-12-10-20(11-13-21)17-5-3-2-4-16(17)19/h2-9H,10-13H2,1H3
InChIKeyXEYHYQWDKKEKPL-UHFFFAOYSA-N
XLogP2.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1428549
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methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
2-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
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methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
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methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate
CID 113078664
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55636005
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate (CID 26527277) is methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is XEYHYQWDKKEKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-25-18(22)14-6-8-15(9-7-14)26(23,24)21-12-10-20(11-13-21)17-5-3-2-4-16(17)19/h2-9H,10-13H2,1H3.
What are the key properties of methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate?
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 394.88 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 26527277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).