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

C14H18ClNO4S — CID 691047

IUPACethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClNO4S/c1-2-20-14(17)11-7-9-16(10-8-11)21(18,19)13-5-3-12(15)4-6-13/h3-6,11H,2,7-10H2,1H3
InChIKeyQMZUEYTVCVLRFI-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.30
Rot. Bonds4

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

ethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 691047) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID691047
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Nameethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClNO4S/c1-2-20-14(17)11-7-9-16(10-8-11)21(18,19)13-5-3-12(15)4-6-13/h3-6,11H,2,7-10H2,1H3
InChIKeyQMZUEYTVCVLRFI-UHFFFAOYSA-N
XLogP2.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (CID 691047) is ethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is QMZUEYTVCVLRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-2-20-14(17)11-7-9-16(10-8-11)21(18,19)13-5-3-12(15)4-6-13/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 691047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).