[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate

C24H27NO8S — CID 24651961

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c(OC)c1
InChIInChI=1S/C24H27NO8S/c1-30-19-8-10-20(11-9-19)34(28,29)25-14-4-5-18(16-25)24(27)33-21-12-6-17(15-22(21)31-2)7-13-23(26)32-3/h6-13,15,18H,4-5,14,16H2,1-3H3/b13-7+
InChIKeyRRERGFRWJGNZKB-NTUHNPAUSA-N
MW489.55 g/mol
LogP2.90
Rot. Bonds8

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 24651961) has the molecular formula C24H27NO8S and a molecular weight of 489.55 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID24651961
Molecular FormulaC24H27NO8S
Molecular Weight489.55 g/mol
Exact Mass489.15
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c(OC)c1
InChIInChI=1S/C24H27NO8S/c1-30-19-8-10-20(11-9-19)34(28,29)25-14-4-5-18(16-25)24(27)33-21-12-6-17(15-22(21)31-2)7-13-23(26)32-3/h6-13,15,18H,4-5,14,16H2,1-3H3/b13-7+
InChIKeyRRERGFRWJGNZKB-NTUHNPAUSA-N
XLogP2.90
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 3255790
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55534413
N-(2-chloro-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 24685730
N-(5-bromo-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55906809
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622
(3R)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078448
N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151849
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate
CID 55762192
[2-(carbamoylamino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 46659229

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate (CID 24651961) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate is COC(=O)/C=C/c1ccc(OC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is RRERGFRWJGNZKB-NTUHNPAUSA-N. The full InChI is InChI=1S/C24H27NO8S/c1-30-19-8-10-20(11-9-19)34(28,29)25-14-4-5-18(16-25)24(27)33-21-12-6-17(15-22(21)31-2)7-13-23(26)32-3/h6-13,15,18H,4-5,14,16H2,1-3H3/b13-7+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 24651961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).