1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid

C20H22FNO6S — CID 18333790

IUPAC1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid
SMILESCC1(O)CCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)C(C(=O)O)C1
InChIInChI=1S/C20H22FNO6S/c1-20(25)10-11-22(18(12-20)19(23)24)29(26,27)17-8-6-16(7-9-17)28-13-14-2-4-15(21)5-3-14/h2-9,18,25H,10-13H2,1H3,(H,23,24)
InChIKeyNXFHRSIUOIIBRT-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.39
Rot. Bonds6

About 1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid

1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid (PubChem CID 18333790) has the molecular formula C20H22FNO6S and a molecular weight of 423.46 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid
PubChem CID18333790
Molecular FormulaC20H22FNO6S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid
SMILESCC1(O)CCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)C(C(=O)O)C1
InChIInChI=1S/C20H22FNO6S/c1-20(25)10-11-22(18(12-20)19(23)24)29(26,27)17-8-6-16(7-9-17)28-13-14-2-4-15(21)5-3-14/h2-9,18,25H,10-13H2,1H3,(H,23,24)
InChIKeyNXFHRSIUOIIBRT-UHFFFAOYSA-N
XLogP2.39
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid (CID 18333790) is 1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid is CC1(O)CCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)C(C(=O)O)C1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid?
The InChIKey is NXFHRSIUOIIBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO6S/c1-20(25)10-11-22(18(12-20)19(23)24)29(26,27)17-8-6-16(7-9-17)28-13-14-2-4-15(21)5-3-14/h2-9,18,25H,10-13H2,1H3,(H,23,24).
What are the key properties of 1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid?
1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid has a molecular weight of 423.46 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxy-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 18333790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).