ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C26H32N2O4S — CID 71574271

IUPACethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)CCN(C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1
InChIInChI=1S/C26H32N2O4S/c1-3-32-26(29)25-19-27(16-15-24(25)21-7-5-4-6-8-21)22-13-17-28(18-14-22)33(30,31)23-11-9-20(2)10-12-23/h4-12,22H,3,13-19H2,1-2H3
InChIKeyHXBTVSOIPOETFH-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.87
Rot. Bonds6

About ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 71574271) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID71574271
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Nameethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)CCN(C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1
InChIInChI=1S/C26H32N2O4S/c1-3-32-26(29)25-19-27(16-15-24(25)21-7-5-4-6-8-21)22-13-17-28(18-14-22)33(30,31)23-11-9-20(2)10-12-23/h4-12,22H,3,13-19H2,1-2H3
InChIKeyHXBTVSOIPOETFH-UHFFFAOYSA-N
XLogP3.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 124709196
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26877456
ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate
CID 11267780
ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691446
ethyl 1-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 19258795
2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 71575121
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate
CID 2077736

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 71574271) is ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)CCN(C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1.
What is the InChIKey of ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is HXBTVSOIPOETFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-3-32-26(29)25-19-27(16-15-24(25)21-7-5-4-6-8-21)22-13-17-28(18-14-22)33(30,31)23-11-9-20(2)10-12-23/h4-12,22H,3,13-19H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 71574271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).