ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate

C14H18BrNO4S — CID 1345678

IUPACethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrNO4S/c1-2-20-14(17)11-4-3-9-16(10-11)21(18,19)13-7-5-12(15)6-8-13/h5-8,11H,2-4,9-10H2,1H3/t11-/m1/s1
InChIKeyYVWLNJFPNKNAGN-LLVKDONJSA-N
MW376.27 g/mol
LogP2.41
Rot. Bonds4

About ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 1345678) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID1345678
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Nameethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrNO4S/c1-2-20-14(17)11-4-3-9-16(10-11)21(18,19)13-7-5-12(15)6-8-13/h5-8,11H,2-4,9-10H2,1H3/t11-/m1/s1
InChIKeyYVWLNJFPNKNAGN-LLVKDONJSA-N
XLogP2.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 27299704
ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
CID 26948371
ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 42997517
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate (CID 1345678) is ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is YVWLNJFPNKNAGN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-2-20-14(17)11-4-3-9-16(10-11)21(18,19)13-7-5-12(15)6-8-13/h5-8,11H,2-4,9-10H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 376.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 1345678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).