ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride

C23H30ClNO4S — CID 90481494

IUPACethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCS(=O)(=O)c2ccc(C)cc2)CC1.Cl
InChIInChI=1S/C23H29NO4S.ClH/c1-3-28-22(25)23(20-7-5-4-6-8-20)13-15-24(16-14-23)17-18-29(26,27)21-11-9-19(2)10-12-21;/h4-12H,3,13-18H2,1-2H3;1H
InChIKeyWGHXHVNRYFZMGB-UHFFFAOYSA-N
MW452.02 g/mol
LogP3.79
Rot. Bonds7

About ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride

ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride (PubChem CID 90481494) has the molecular formula C23H30ClNO4S and a molecular weight of 452.02 g/mol. Its IUPAC name is ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
PubChem CID90481494
Molecular FormulaC23H30ClNO4S
Molecular Weight452.02 g/mol
Exact Mass451.16
IUPAC Nameethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCS(=O)(=O)c2ccc(C)cc2)CC1.Cl
InChIInChI=1S/C23H29NO4S.ClH/c1-3-28-22(25)23(20-7-5-4-6-8-20)13-15-24(16-14-23)17-18-29(26,27)21-11-9-19(2)10-12-21;/h4-12H,3,13-18H2,1-2H3;1H
InChIKeyWGHXHVNRYFZMGB-UHFFFAOYSA-N
XLogP3.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3-oxobutyl)-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 138398169
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109
ethyl 4-phenyl-1-(3,3,3-triphenylpropyl)piperidine-4-carboxylate;hydrochloride
CID 70621572
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 126478028
ethyl 1-(4-aminophenyl)-4-phenylpiperidine-4-carboxylate;dihydrochloride
CID 23619800
ethyl 1-[2-(dimethylamino)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate
CID 26013
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate
CID 5021379
ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 90485325
ethyl 1-(2-morpholin-2-ylethyl)-4-phenylpiperidine-4-carboxylate
CID 20833920
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride (CID 90481494) is ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride is CCOC(=O)C1(c2ccccc2)CCN(CCS(=O)(=O)c2ccc(C)cc2)CC1.Cl.
What is the InChIKey of ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is WGHXHVNRYFZMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S.ClH/c1-3-28-22(25)23(20-7-5-4-6-8-20)13-15-24(16-14-23)17-18-29(26,27)21-11-9-19(2)10-12-21;/h4-12H,3,13-18H2,1-2H3;1H.
What are the key properties of ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride?
ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 452.02 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 90481494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).