ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate

C24H31NO6S — CID 70062083

IUPACethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCC(Oc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CCNCC1
InChIInChI=1S/C24H31NO6S/c1-3-30-23(26)24(15-17-25-18-16-24)14-13-22(31-20-7-5-4-6-8-20)32(27,28)21-11-9-19(29-2)10-12-21/h4-12,22,25H,3,13-18H2,1-2H3
InChIKeyKLKZTBSHUQEAAN-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.59
Rot. Bonds10

About ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate

ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate (PubChem CID 70062083) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate
PubChem CID70062083
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Nameethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCC(Oc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CCNCC1
InChIInChI=1S/C24H31NO6S/c1-3-30-23(26)24(15-17-25-18-16-24)14-13-22(31-20-7-5-4-6-8-20)32(27,28)21-11-9-19(29-2)10-12-21/h4-12,22,25H,3,13-18H2,1-2H3
InChIKeyKLKZTBSHUQEAAN-UHFFFAOYSA-N
XLogP3.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid
CID 70081128
ethyl 4-(2-methoxyethyl)piperidine-4-carboxylate
CID 56753969
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
methyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]piperidine-4-carboxylate
CID 22907089
ethyl 4-[(benzhydrylideneamino)methyl]piperidine-4-carboxylate
CID 59322287
ethyl 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 141084341
diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 582717
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
ethyl 4-(2-methoxyethoxymethyl)piperidine-4-carboxylate
CID 70869304
anisole;ethyl 2-methylpropanoate
CID 177064087
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate
CID 86589160

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate (CID 70062083) is ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate is CCOC(=O)C1(CCC(Oc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CCNCC1.
What is the InChIKey of ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate?
The InChIKey is KLKZTBSHUQEAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-3-30-23(26)24(15-17-25-18-16-24)14-13-22(31-20-7-5-4-6-8-20)32(27,28)21-11-9-19(29-2)10-12-21/h4-12,22,25H,3,13-18H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate?
ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methoxyphenyl)sulfonyl-3-phenoxypropyl]piperidine-4-carboxylate is sourced from PubChem (CID 70062083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).