4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide

C18H24BrFN2O4S — CID 90869930

IUPAC4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide
SMILESCNC(=O)C1(S(=O)(=O)N2CCC(F)(c3ccc(Br)cc3)CC2)CCOCC1
InChIInChI=1S/C18H24BrFN2O4S/c1-21-16(23)18(8-12-26-13-9-18)27(24,25)22-10-6-17(20,7-11-22)14-2-4-15(19)5-3-14/h2-5H,6-13H2,1H3,(H,21,23)
InChIKeyZVFOAHSZFIODMO-UHFFFAOYSA-N
MW463.37 g/mol
LogP2.33
Rot. Bonds4

About 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide

4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide (PubChem CID 90869930) has the molecular formula C18H24BrFN2O4S and a molecular weight of 463.37 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide
PubChem CID90869930
Molecular FormulaC18H24BrFN2O4S
Molecular Weight463.37 g/mol
Exact Mass462.06
IUPAC Name4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide
SMILESCNC(=O)C1(S(=O)(=O)N2CCC(F)(c3ccc(Br)cc3)CC2)CCOCC1
InChIInChI=1S/C18H24BrFN2O4S/c1-21-16(23)18(8-12-26-13-9-18)27(24,25)22-10-6-17(20,7-11-22)14-2-4-15(19)5-3-14/h2-5H,6-13H2,1H3,(H,21,23)
InChIKeyZVFOAHSZFIODMO-UHFFFAOYSA-N
XLogP2.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide?
The IUPAC name of 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide (CID 90869930) is 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide?
The canonical SMILES for 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide is CNC(=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]sulfonyl-N-methyloxane-4-carboxamide?
The InChIKey is ZVFOAHSZFIODMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrFN2O4S/c1-21-16(23)18(8-12-26-13-9-18)27(24,25)22-10-6-17(20,7-11-22)14-2-4-15(19)5-3-14/h2-5H,6-13H2,1H3,(H,21,23).
What are the key properties of 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide?
4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide has a molecular weight of 463.37 g/mol, XLogP of 2.33, 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]sulfonyl-N-methyloxane-4-carboxamide is sourced from PubChem (CID 90869930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).