ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate

C15H19BrClNO5S — CID 55544338

IUPACethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(Cl)cc(Br)c2OC)C1
InChIInChI=1S/C15H19BrClNO5S/c1-3-23-15(19)10-5-4-6-18(9-10)24(20,21)13-8-11(17)7-12(16)14(13)22-2/h7-8,10H,3-6,9H2,1-2H3
InChIKeyABFZLNNFKICTAY-UHFFFAOYSA-N
MW440.74 g/mol
LogP3.07
Rot. Bonds5

About ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 55544338) has the molecular formula C15H19BrClNO5S and a molecular weight of 440.74 g/mol. Its IUPAC name is ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID55544338
Molecular FormulaC15H19BrClNO5S
Molecular Weight440.74 g/mol
Exact Mass438.99
IUPAC Nameethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(Cl)cc(Br)c2OC)C1
InChIInChI=1S/C15H19BrClNO5S/c1-3-23-15(19)10-5-4-6-18(9-10)24(20,21)13-8-11(17)7-12(16)14(13)22-2/h7-8,10H,3-6,9H2,1-2H3
InChIKeyABFZLNNFKICTAY-UHFFFAOYSA-N
XLogP3.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.74
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)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

1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-ol
CID 43502998
(3R)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine
CID 102977592
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 42997517
ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
CID 26948371
1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536928
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 103100561

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate (CID 55544338) is ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2cc(Cl)cc(Br)c2OC)C1.
What is the InChIKey of ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is ABFZLNNFKICTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO5S/c1-3-23-15(19)10-5-4-6-18(9-10)24(20,21)13-8-11(17)7-12(16)14(13)22-2/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 440.74 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55544338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).