[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate

C23H25NO7S — CID 55534413

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C23H25NO7S/c1-29-21-16-17(12-14-22(25)30-2)11-13-20(21)31-23(26)19-10-6-7-15-24(19)32(27,28)18-8-4-3-5-9-18/h3-5,8-9,11-14,16,19H,6-7,10,15H2,1-2H3/b14-12+
InChIKeyRLKCCEYTKVQNME-WYMLVPIESA-N
MW459.52 g/mol
LogP3.03
Rot. Bonds7

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

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate (PubChem CID 55534413) has the molecular formula C23H25NO7S and a molecular weight of 459.52 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
PubChem CID55534413
Molecular FormulaC23H25NO7S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C23H25NO7S/c1-29-21-16-17(12-14-22(25)30-2)11-13-20(21)31-23(26)19-10-6-7-15-24(19)32(27,28)18-8-4-3-5-9-18/h3-5,8-9,11-14,16,19H,6-7,10,15H2,1-2H3/b14-12+
InChIKeyRLKCCEYTKVQNME-WYMLVPIESA-N
XLogP3.03
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 24651961
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55531145
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate
CID 55762192
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
(2S)-1-(benzenesulfonyl)-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-2-carboxamide
CID 29447944
(2S)-1-(benzenesulfonyl)-N-(4-chloro-2-methoxy-5-methylphenyl)piperidine-2-carboxamide
CID 2526254
(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-2-carboxamide
CID 2648526
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 36831722
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42983209

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate (CID 55534413) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate is COC(=O)/C=C/c1ccc(OC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
The InChIKey is RLKCCEYTKVQNME-WYMLVPIESA-N. The full InChI is InChI=1S/C23H25NO7S/c1-29-21-16-17(12-14-22(25)30-2)11-13-20(21)31-23(26)19-10-6-7-15-24(19)32(27,28)18-8-4-3-5-9-18/h3-5,8-9,11-14,16,19H,6-7,10,15H2,1-2H3/b14-12+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 55534413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).