4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid

C17H22BrNO6S — CID 18723197

IUPAC4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)CCOCC1
InChIInChI=1S/C17H22BrNO6S/c18-14-3-1-13(2-4-14)16(22)5-9-19(10-6-16)26(23,24)17(15(20)21)7-11-25-12-8-17/h1-4,22H,5-12H2,(H,20,21)
InChIKeyRZSCBYRIKTUGEY-UHFFFAOYSA-N
MW448.34 g/mol
LogP1.70
Rot. Bonds4

About 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid

4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid (PubChem CID 18723197) has the molecular formula C17H22BrNO6S and a molecular weight of 448.34 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid
PubChem CID18723197
Molecular FormulaC17H22BrNO6S
Molecular Weight448.34 g/mol
Exact Mass447.04
IUPAC Name4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)CCOCC1
InChIInChI=1S/C17H22BrNO6S/c18-14-3-1-13(2-4-14)16(22)5-9-19(10-6-16)26(23,24)17(15(20)21)7-11-25-12-8-17/h1-4,22H,5-12H2,(H,20,21)
InChIKeyRZSCBYRIKTUGEY-UHFFFAOYSA-N
XLogP1.70
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate
CID 18723291
Methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18723308
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)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid
CID 70097012
1-[4-[Hydroxy(methoxy)methyl]oxan-4-yl]sulfonyl-4-[3-methyl-4-(methylidene-lambda3-bromanyl)phenyl]piperidin-4-ol
CID 142075122
N-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 153819365

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid?
The IUPAC name of 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid (CID 18723197) is 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid?
The canonical SMILES for 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid is O=C(O)C1(S(=O)(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)CCOCC1.
What is the InChIKey of 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid?
The InChIKey is RZSCBYRIKTUGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO6S/c18-14-3-1-13(2-4-14)16(22)5-9-19(10-6-16)26(23,24)17(15(20)21)7-11-25-12-8-17/h1-4,22H,5-12H2,(H,20,21).
What are the key properties of 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid?
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid has a molecular weight of 448.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 18723197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).