methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate

C13H16BrNO4S — CID 60700632

IUPACmethyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO4S/c1-19-13(16)12-7-2-3-8-15(12)20(17,18)11-6-4-5-10(14)9-11/h4-6,9,12H,2-3,7-8H2,1H3
InChIKeyGBQQSBCNRNXWED-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.17
Rot. Bonds3

About methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate

methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 60700632) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID60700632
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Namemethyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO4S/c1-19-13(16)12-7-2-3-8-15(12)20(17,18)11-6-4-5-10(14)9-11/h4-6,9,12H,2-3,7-8H2,1H3
InChIKeyGBQQSBCNRNXWED-UHFFFAOYSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
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methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
CID 61216236
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 61115015
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
methyl 1-pyridin-3-ylsulfonylpiperidine-2-carboxylate
CID 49454499
4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 60952265
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate
CID 113330736
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate (CID 60700632) is methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is GBQQSBCNRNXWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-19-13(16)12-7-2-3-8-15(12)20(17,18)11-6-4-5-10(14)9-11/h4-6,9,12H,2-3,7-8H2,1H3.
What are the key properties of methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate?
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 362.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 60700632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).