ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

C21H24ClNO4S — CID 4669886

IUPACethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24ClNO4S/c1-2-27-20(24)21(28(25,26)19-10-8-18(22)9-11-19)12-14-23(15-13-21)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3
InChIKeyXFYHTOFIONALFX-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.71
Rot. Bonds6

About ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 4669886) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID4669886
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Nameethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24ClNO4S/c1-2-27-20(24)21(28(25,26)19-10-8-18(22)9-11-19)12-14-23(15-13-21)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3
InChIKeyXFYHTOFIONALFX-UHFFFAOYSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (CID 4669886) is ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is XFYHTOFIONALFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-2-27-20(24)21(28(25,26)19-10-8-18(22)9-11-19)12-14-23(15-13-21)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3.
What are the key properties of ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 421.95 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4669886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).