[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C24H27NO7S — CID 24978776

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC
InChIInChI=1S/C24H27NO7S/c1-30-22-8-6-7-19(24(22)31-2)11-14-23(27)32-17-21(26)18-9-12-20(13-10-18)33(28,29)25-15-4-3-5-16-25/h6-14H,3-5,15-17H2,1-2H3/b14-11+
InChIKeyRSGMTTVRSVNXKS-SDNWHVSQSA-N
MW473.55 g/mol
LogP3.32
Rot. Bonds9

About [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 24978776) has the molecular formula C24H27NO7S and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID24978776
Molecular FormulaC24H27NO7S
Molecular Weight473.55 g/mol
Exact Mass473.15
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC
InChIInChI=1S/C24H27NO7S/c1-30-22-8-6-7-19(24(22)31-2)11-14-23(27)32-17-21(26)18-9-12-20(13-10-18)33(28,29)25-15-4-3-5-16-25/h6-14H,3-5,15-17H2,1-2H3/b14-11+
InChIKeyRSGMTTVRSVNXKS-SDNWHVSQSA-N
XLogP3.32
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 8857900
3-(Diethylsulfamoyl)benzoic acid [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] ester
CID 2562489
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
(2,3-Dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 24979413
(2,3-Dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 24980312
2-(4-Methoxyphenyl)acetic acid [2-keto-2-(4-piperidinosulfonylphenyl)ethyl] ester
CID 25163176
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(3,4-dimethoxy-phenyl)-propyl ester
CID 44281082
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,4-dimethoxybenzoate
CID 2645661
(3,4-Dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 9097064
(2-Methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate
CID 9104401
1,3-Benzodioxol-5-ylmethyl 4-(1-piperidinylsulfonyl)benzoate
CID 1116390
1,3-Benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2104605

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 24978776) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is RSGMTTVRSVNXKS-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H27NO7S/c1-30-22-8-6-7-19(24(22)31-2)11-14-23(27)32-17-21(26)18-9-12-20(13-10-18)33(28,29)25-15-4-3-5-16-25/h6-14H,3-5,15-17H2,1-2H3/b14-11+.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 473.55 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 24978776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).