[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

C22H25ClN2O7S — CID 16516084

IUPAC[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C22H25ClN2O7S/c1-3-31-19-9-4-16(14-20(19)30-2)22(27)32-15-21(26)24-10-12-25(13-11-24)33(28,29)18-7-5-17(23)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyCRRBPPOLCWOZAJ-UHFFFAOYSA-N
MW496.97 g/mol
LogP2.44
Rot. Bonds8

About [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (PubChem CID 16516084) has the molecular formula C22H25ClN2O7S and a molecular weight of 496.97 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
PubChem CID16516084
Molecular FormulaC22H25ClN2O7S
Molecular Weight496.97 g/mol
Exact Mass496.11
IUPAC Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C22H25ClN2O7S/c1-3-31-19-9-4-16(14-20(19)30-2)22(27)32-15-21(26)24-10-12-25(13-11-24)33(28,29)18-7-5-17(23)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyCRRBPPOLCWOZAJ-UHFFFAOYSA-N
XLogP2.44
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523234
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 16523439
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26054588
4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 2548087
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-ethoxyacetate
CID 8709251
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
ethyl 4-[2-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 40855315
(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)methoxy]-3-methoxybenzoate
CID 16501974
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 16509201
1-[4-(3-chloro-4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817212
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31824614

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (CID 16516084) is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC.
What is the InChIKey of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is CRRBPPOLCWOZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O7S/c1-3-31-19-9-4-16(14-20(19)30-2)22(27)32-15-21(26)24-10-12-25(13-11-24)33(28,29)18-7-5-17(23)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 496.97 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 16516084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).