methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

C19H26BrNO5S — CID 18673784

IUPACmethyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C19H26BrNO5S/c1-14-13-16(3-4-17(14)20)15-5-9-21(10-6-15)27(23,24)19(18(22)25-2)7-11-26-12-8-19/h3-4,13,15H,5-12H2,1-2H3
InChIKeyGOEYNUAYCLQEOX-UHFFFAOYSA-N
MW460.39 g/mol
LogP2.99
Rot. Bonds4

About methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 18673784) has the molecular formula C19H26BrNO5S and a molecular weight of 460.39 g/mol. Its IUPAC name is methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID18673784
Molecular FormulaC19H26BrNO5S
Molecular Weight460.39 g/mol
Exact Mass459.07
IUPAC Namemethyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C19H26BrNO5S/c1-14-13-16(3-4-17(14)20)15-5-9-21(10-6-15)27(23,24)19(18(22)25-2)7-11-26-12-8-19/h3-4,13,15H,5-12H2,1-2H3
InChIKeyGOEYNUAYCLQEOX-UHFFFAOYSA-N
XLogP2.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 18673784) is methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is COC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CCOCC1.
What is the InChIKey of methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is GOEYNUAYCLQEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO5S/c1-14-13-16(3-4-17(14)20)15-5-9-21(10-6-15)27(23,24)19(18(22)25-2)7-11-26-12-8-19/h3-4,13,15H,5-12H2,1-2H3.
What are the key properties of methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 460.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 18673784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).