ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate

C20H27ClN2O5S — CID 126234271

IUPACethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C20H27ClN2O5S/c1-2-28-20(25)15-9-12-22(13-10-15)19(24)16-4-3-11-23(14-16)29(26,27)18-7-5-17(21)6-8-18/h5-8,15-16H,2-4,9-14H2,1H3/t16-/m0/s1
InChIKeyZVNHBLPDWNSHOD-INIZCTEOSA-N
MW442.97 g/mol
LogP2.54
Rot. Bonds5

About ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 126234271) has the molecular formula C20H27ClN2O5S and a molecular weight of 442.97 g/mol. Its IUPAC name is ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID126234271
Molecular FormulaC20H27ClN2O5S
Molecular Weight442.97 g/mol
Exact Mass442.13
IUPAC Nameethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C20H27ClN2O5S/c1-2-28-20(25)15-9-12-22(13-10-15)19(24)16-4-3-11-23(14-16)29(26,27)18-7-5-17(21)6-8-18/h5-8,15-16H,2-4,9-14H2,1H3/t16-/m0/s1
InChIKeyZVNHBLPDWNSHOD-INIZCTEOSA-N
XLogP2.54
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-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

Related Compounds

ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 31943086
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
methyl 1-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40947352
methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40899596
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate (CID 126234271) is ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is ZVNHBLPDWNSHOD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27ClN2O5S/c1-2-28-20(25)15-9-12-22(13-10-15)19(24)16-4-3-11-23(14-16)29(26,27)18-7-5-17(21)6-8-18/h5-8,15-16H,2-4,9-14H2,1H3/t16-/m0/s1.
What are the key properties of ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 442.97 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 126234271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).