ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate

C14H17BrClNO4S — CID 42997517

IUPACethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C14H17BrClNO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)13-6-5-11(15)8-12(13)16/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyXYLZNMBLJUDWDM-UHFFFAOYSA-N
MW410.72 g/mol
LogP3.07
Rot. Bonds4

About ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 42997517) has the molecular formula C14H17BrClNO4S and a molecular weight of 410.72 g/mol. Its IUPAC name is ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID42997517
Molecular FormulaC14H17BrClNO4S
Molecular Weight410.72 g/mol
Exact Mass408.98
IUPAC Nameethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C14H17BrClNO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)13-6-5-11(15)8-12(13)16/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyXYLZNMBLJUDWDM-UHFFFAOYSA-N
XLogP3.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.72
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-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 (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
CID 26948371
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 55544338
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
(3S)-1-(4-bromo-2-chlorophenyl)sulfonylpiperidin-3-ol
CID 107225177
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 3905235
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate (CID 42997517) is ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2Cl)C1.
What is the InChIKey of ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is XYLZNMBLJUDWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)13-6-5-11(15)8-12(13)16/h5-6,8,10H,2-4,7,9H2,1H3.
What are the key properties of ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 410.72 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 42997517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).