3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C23H27NO4S — CID 71953380

IUPAC3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC=Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C23H27NO4S/c1-18-10-11-22(17-19(18)2)29(26,27)24-14-12-21(13-15-24)23(25)28-16-6-9-20-7-4-3-5-8-20/h3-11,17,21H,12-16H2,1-2H3
InChIKeyFURYQDJBTQRHSL-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.96
Rot. Bonds6

About 3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 71953380) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID71953380
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC=Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C23H27NO4S/c1-18-10-11-22(17-19(18)2)29(26,27)24-14-12-21(13-15-24)23(25)28-16-6-9-20-7-4-3-5-8-20/h3-11,17,21H,12-16H2,1-2H3
InChIKeyFURYQDJBTQRHSL-UHFFFAOYSA-N
XLogP3.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 19683006
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 22830586
[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664651
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 46791211
[3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 55320815
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
N-cyclopropyl-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 55636271
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 2484340
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 2478452
N-(3-aminobutyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119495981
N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 119653551

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 71953380) is 3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC=Cc3ccccc3)CC2)cc1C.
What is the InChIKey of 3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FURYQDJBTQRHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-18-10-11-22(17-19(18)2)29(26,27)24-14-12-21(13-15-24)23(25)28-16-6-9-20-7-4-3-5-8-20/h3-11,17,21H,12-16H2,1-2H3.
What are the key properties of 3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 71953380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).