ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate

C26H35NO5S — CID 10906839

IUPACethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccc(OCCC(C)C)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H35NO5S/c1-4-31-25(28)26(15-17-27(18-16-26)20-22-8-6-5-7-9-22)33(29,30)24-12-10-23(11-13-24)32-19-14-21(2)3/h5-13,21H,4,14-20H2,1-3H3
InChIKeyFLHXAGJEFNGPIJ-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.48
Rot. Bonds10

About ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 10906839) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID10906839
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Nameethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccc(OCCC(C)C)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H35NO5S/c1-4-31-25(28)26(15-17-27(18-16-26)20-22-8-6-5-7-9-22)33(29,30)24-12-10-23(11-13-24)32-19-14-21(2)3/h5-13,21H,4,14-20H2,1-3H3
InChIKeyFLHXAGJEFNGPIJ-UHFFFAOYSA-N
XLogP4.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
CID 11733857
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 10994203
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
CID 11826871
ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
CID 46938519
1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone
CID 162254369
4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 11048042
ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
CID 163783877
ethyl 4-hydroxy-1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylate
CID 134109409
ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 46939656

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate (CID 10906839) is ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1(S(=O)(=O)c2ccc(OCCC(C)C)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is FLHXAGJEFNGPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5S/c1-4-31-25(28)26(15-17-27(18-16-26)20-22-8-6-5-7-9-22)33(29,30)24-12-10-23(11-13-24)32-19-14-21(2)3/h5-13,21H,4,14-20H2,1-3H3.
What are the key properties of ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 473.64 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 10906839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).