methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

C16H20BrNO6S — CID 55564850

IUPACmethyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OC)CC2)c(Br)c1
InChIInChI=1S/C16H20BrNO6S/c1-3-24-16(20)12-4-5-14(13(17)10-12)25(21,22)18-8-6-11(7-9-18)15(19)23-2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyIBYBVGBICUIJMA-UHFFFAOYSA-N
MW434.31 g/mol
LogP2.20
Rot. Bonds5

About methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55564850) has the molecular formula C16H20BrNO6S and a molecular weight of 434.31 g/mol. Its IUPAC name is methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55564850
Molecular FormulaC16H20BrNO6S
Molecular Weight434.31 g/mol
Exact Mass433.02
IUPAC Namemethyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OC)CC2)c(Br)c1
InChIInChI=1S/C16H20BrNO6S/c1-3-24-16(20)12-4-5-14(13(17)10-12)25(21,22)18-8-6-11(7-9-18)15(19)23-2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyIBYBVGBICUIJMA-UHFFFAOYSA-N
XLogP2.20
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 55565725
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
CID 119959036
(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 42981610
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 32674219
ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55921407
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148
1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068447
3-bromo-4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748535
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
CID 35507607
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 55564850) is methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OC)CC2)c(Br)c1.
What is the InChIKey of methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is IBYBVGBICUIJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO6S/c1-3-24-16(20)12-4-5-14(13(17)10-12)25(21,22)18-8-6-11(7-9-18)15(19)23-2/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 434.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55564850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).