ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

C16H20BrNO6S — CID 55921407

IUPACethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)OC)c2)CC1
InChIInChI=1S/C16H20BrNO6S/c1-3-24-15(19)11-6-8-18(9-7-11)25(21,22)12-4-5-14(17)13(10-12)16(20)23-2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyFRZYULVTGNLSJL-UHFFFAOYSA-N
MW434.31 g/mol
LogP2.20
Rot. Bonds5

About ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55921407) has the molecular formula C16H20BrNO6S and a molecular weight of 434.31 g/mol. Its IUPAC name is ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55921407
Molecular FormulaC16H20BrNO6S
Molecular Weight434.31 g/mol
Exact Mass433.02
IUPAC Nameethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)OC)c2)CC1
InChIInChI=1S/C16H20BrNO6S/c1-3-24-15(19)11-6-8-18(9-7-11)25(21,22)12-4-5-14(17)13(10-12)16(20)23-2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyFRZYULVTGNLSJL-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

methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 55922968
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 142526639
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
CID 1006699
ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23882256
methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55564850
methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 42985830
(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 42981610
(3-methoxycarbonylnaphthalen-2-yl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31527567

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 55921407) is ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)OC)c2)CC1.
What is the InChIKey of ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FRZYULVTGNLSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO6S/c1-3-24-15(19)11-6-8-18(9-7-11)25(21,22)12-4-5-14(17)13(10-12)16(20)23-2/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(4-bromo-3-methoxycarbonylphenyl)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 ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55921407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).