methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate

C18H19ClN2O4S — CID 113078610

IUPACmethyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-25-18(22)14-5-7-16(8-6-14)20-9-11-21(12-10-20)26(23,24)17-4-2-3-15(19)13-17/h2-8,13H,9-12H2,1H3
InChIKeyNOXRFSZITDXNGE-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.64
Rot. Bonds4

About methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate

methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate (PubChem CID 113078610) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
PubChem CID113078610
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Namemethyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-25-18(22)14-5-7-16(8-6-14)20-9-11-21(12-10-20)26(23,24)17-4-2-3-15(19)13-17/h2-8,13H,9-12H2,1H3
InChIKeyNOXRFSZITDXNGE-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

1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
1-(3-chlorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)piperazine
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methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
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methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
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methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-hydroxybenzamide
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methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate
CID 67010293
methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 32691258
methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98402843
(E)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10127077
methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 66789434

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate (CID 113078610) is methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate?
The InChIKey is NOXRFSZITDXNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-25-18(22)14-5-7-16(8-6-14)20-9-11-21(12-10-20)26(23,24)17-4-2-3-15(19)13-17/h2-8,13H,9-12H2,1H3.
What are the key properties of methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate?
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate 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-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate is sourced from PubChem (CID 113078610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).