[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

C23H26ClNO7S — CID 32833800

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccc(OC)c(Cl)c3)CC2)cc1
InChIInChI=1S/C23H26ClNO7S/c1-3-31-18-5-7-19(8-6-18)33(28,29)25-12-10-16(11-13-25)23(27)32-15-21(26)17-4-9-22(30-2)20(24)14-17/h4-9,14,16H,3,10-13,15H2,1-2H3
InChIKeyHVDCZMNZEGNXNN-UHFFFAOYSA-N
MW495.98 g/mol
LogP3.57
Rot. Bonds9

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 32833800) has the molecular formula C23H26ClNO7S and a molecular weight of 495.98 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID32833800
Molecular FormulaC23H26ClNO7S
Molecular Weight495.98 g/mol
Exact Mass495.11
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccc(OC)c(Cl)c3)CC2)cc1
InChIInChI=1S/C23H26ClNO7S/c1-3-31-18-5-7-19(8-6-18)33(28,29)25-12-10-16(11-13-25)23(27)32-15-21(26)17-4-9-22(30-2)20(24)14-17/h4-9,14,16H,3,10-13,15H2,1-2H3
InChIKeyHVDCZMNZEGNXNN-UHFFFAOYSA-N
XLogP3.57
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55335218
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049313
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55404012
[2-(2-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31154587
2-(4-methoxyphenyl)ethyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 42979943
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 43028707
[2-(4-ethylphenyl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150938
1-(4-ethoxyphenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 31287920
1-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9331575
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049470
1-(4-ethoxyphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 31287972
(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 18287959

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 32833800) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccc(OC)c(Cl)c3)CC2)cc1.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is HVDCZMNZEGNXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO7S/c1-3-31-18-5-7-19(8-6-18)33(28,29)25-12-10-16(11-13-25)23(27)32-15-21(26)17-4-9-22(30-2)20(24)14-17/h4-9,14,16H,3,10-13,15H2,1-2H3.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 495.98 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 32833800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).