4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride

C26H25BrFNO4S — CID 177256769

IUPAC4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride
SMILESO=C(C(OCc1ccccc1Br)c1ccc(S(=O)(=O)F)cc1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H25BrFNO4S/c27-24-9-5-4-8-22(24)18-33-25(21-10-12-23(13-11-21)34(28,31)32)26(30)29-16-14-20(15-17-29)19-6-2-1-3-7-19/h1-13,20,25H,14-18H2
InChIKeyJGQBCJVMYLEZGR-UHFFFAOYSA-N
MW546.46 g/mol
LogP5.77
Rot. Bonds7

About 4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride

4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride (PubChem CID 177256769) has the molecular formula C26H25BrFNO4S and a molecular weight of 546.46 g/mol. Its IUPAC name is 4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride
PubChem CID177256769
Molecular FormulaC26H25BrFNO4S
Molecular Weight546.46 g/mol
Exact Mass545.07
IUPAC Name4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride
SMILESO=C(C(OCc1ccccc1Br)c1ccc(S(=O)(=O)F)cc1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H25BrFNO4S/c27-24-9-5-4-8-22(24)18-33-25(21-10-12-23(13-11-21)34(28,31)32)26(30)29-16-14-20(15-17-29)19-6-2-1-3-7-19/h1-13,20,25H,14-18H2
InChIKeyJGQBCJVMYLEZGR-UHFFFAOYSA-N
XLogP5.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride (CID 177256769) is 4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride is O=C(C(OCc1ccccc1Br)c1ccc(S(=O)(=O)F)cc1)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride?
The InChIKey is JGQBCJVMYLEZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrFNO4S/c27-24-9-5-4-8-22(24)18-33-25(21-10-12-23(13-11-21)34(28,31)32)26(30)29-16-14-20(15-17-29)19-6-2-1-3-7-19/h1-13,20,25H,14-18H2.
What are the key properties of 4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride?
4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride has a molecular weight of 546.46 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride is sourced from PubChem (CID 177256769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).