ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate

C14H17Br2NO4S — CID 26948371

IUPACethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Br)ccc2Br)C1
InChIInChI=1S/C14H17Br2NO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)13-8-11(15)5-6-12(13)16/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m1/s1
InChIKeyJWMSNXBAYNZJRF-SNVBAGLBSA-N
MW455.17 g/mol
LogP3.18
Rot. Bonds4

About ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 26948371) has the molecular formula C14H17Br2NO4S and a molecular weight of 455.17 g/mol. Its IUPAC name is ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID26948371
Molecular FormulaC14H17Br2NO4S
Molecular Weight455.17 g/mol
Exact Mass452.92
IUPAC Nameethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Br)ccc2Br)C1
InChIInChI=1S/C14H17Br2NO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)13-8-11(15)5-6-12(13)16/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m1/s1
InChIKeyJWMSNXBAYNZJRF-SNVBAGLBSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.17
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 42997517
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 55544338
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 3905235
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-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate (CID 26948371) is ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Br)ccc2Br)C1.
What is the InChIKey of ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is JWMSNXBAYNZJRF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17Br2NO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)13-8-11(15)5-6-12(13)16/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 455.17 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 26948371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).