methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate

C18H24BrNO6S — CID 18723308

IUPACmethyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)CCOCC1
InChIInChI=1S/C18H24BrNO6S/c1-25-16(21)18(8-12-26-13-9-18)27(23,24)20-10-6-17(22,7-11-20)14-2-4-15(19)5-3-14/h2-5,22H,6-13H2,1H3
InChIKeyPTNJIIHLOAZCTI-UHFFFAOYSA-N
MW462.36 g/mol
LogP1.78
Rot. Bonds4

About methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate

methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 18723308) has the molecular formula C18H24BrNO6S and a molecular weight of 462.36 g/mol. Its IUPAC name is methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID18723308
Molecular FormulaC18H24BrNO6S
Molecular Weight462.36 g/mol
Exact Mass461.05
IUPAC Namemethyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)CCOCC1
InChIInChI=1S/C18H24BrNO6S/c1-25-16(21)18(8-12-26-13-9-18)27(23,24)20-10-6-17(22,7-11-20)14-2-4-15(19)5-3-14/h2-5,22H,6-13H2,1H3
InChIKeyPTNJIIHLOAZCTI-UHFFFAOYSA-N
XLogP1.78
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-Bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723196
Methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18723307
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 9825630
Methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18673720
Methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18673784
4-[4-(4-Bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723197
Methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate
CID 18723291
1-[4-[4-(4-Bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone
CID 23557390
[4-(4-Bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate
CID 57022543
4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyloxane-4-carboxylic acid
CID 69947746
4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylic acid
CID 69948021
4-[4-(4-Bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid
CID 70097012

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate (CID 18723308) is methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate is COC(=O)C1(S(=O)(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)CCOCC1.
What is the InChIKey of methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is PTNJIIHLOAZCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO6S/c1-25-16(21)18(8-12-26-13-9-18)27(23,24)20-10-6-17(22,7-11-20)14-2-4-15(19)5-3-14/h2-5,22H,6-13H2,1H3.
What are the key properties of methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate?
methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 462.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 18723308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).