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

C17H21BrFNO5S — CID 18723196

IUPAC4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCC(F)(c3ccc(Br)cc3)CC2)CCOCC1
InChIInChI=1S/C17H21BrFNO5S/c18-14-3-1-13(2-4-14)16(19)5-9-20(10-6-16)26(23,24)17(15(21)22)7-11-25-12-8-17/h1-4H,5-12H2,(H,21,22)
InChIKeySUXYXBUUWSDJJA-UHFFFAOYSA-N
MW450.33 g/mol
LogP2.67
Rot. Bonds4

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

4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid (PubChem CID 18723196) has the molecular formula C17H21BrFNO5S and a molecular weight of 450.33 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid
PubChem CID18723196
Molecular FormulaC17H21BrFNO5S
Molecular Weight450.33 g/mol
Exact Mass449.03
IUPAC Name4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCC(F)(c3ccc(Br)cc3)CC2)CCOCC1
InChIInChI=1S/C17H21BrFNO5S/c18-14-3-1-13(2-4-14)16(19)5-9-20(10-6-16)26(23,24)17(15(21)22)7-11-25-12-8-17/h1-4H,5-12H2,(H,21,22)
InChIKeySUXYXBUUWSDJJA-UHFFFAOYSA-N
XLogP2.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate
CID 18723290
Methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18723307
4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 22052596
4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide
CID 90869930
[4-(4-Bromo-3-methylphenyl)piperidin-1-yl]sulfonyl oxane-4-carboxylate
CID 17905101
Methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18673720
methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate
CID 18673722
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 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18723308
4-(4-Benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid
CID 22052650
1-[4-[4-(4-Bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone
CID 23557389

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid?
The IUPAC name of 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid (CID 18723196) is 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid?
The canonical SMILES for 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid is O=C(O)C1(S(=O)(=O)N2CCC(F)(c3ccc(Br)cc3)CC2)CCOCC1.
What is the InChIKey of 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid?
The InChIKey is SUXYXBUUWSDJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO5S/c18-14-3-1-13(2-4-14)16(19)5-9-20(10-6-16)26(23,24)17(15(21)22)7-11-25-12-8-17/h1-4H,5-12H2,(H,21,22).
What are the key properties of 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid?
4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid has a molecular weight of 450.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 18723196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).