1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid

C20H22FNO6S — CID 18333821

IUPAC1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
SMILESCc1cc(F)ccc1COc1ccc(S(=O)(=O)N2CC(O)CCC2C(=O)O)cc1
InChIInChI=1S/C20H22FNO6S/c1-13-10-15(21)3-2-14(13)12-28-17-5-7-18(8-6-17)29(26,27)22-11-16(23)4-9-19(22)20(24)25/h2-3,5-8,10,16,19,23H,4,9,11-12H2,1H3,(H,24,25)
InChIKeyTXXUWGVLPJSNDU-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.31
Rot. Bonds6

About 1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid

1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid (PubChem CID 18333821) has the molecular formula C20H22FNO6S and a molecular weight of 423.46 g/mol. Its IUPAC name is 1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
PubChem CID18333821
Molecular FormulaC20H22FNO6S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
SMILESCc1cc(F)ccc1COc1ccc(S(=O)(=O)N2CC(O)CCC2C(=O)O)cc1
InChIInChI=1S/C20H22FNO6S/c1-13-10-15(21)3-2-14(13)12-28-17-5-7-18(8-6-17)29(26,27)22-11-16(23)4-9-19(22)20(24)25/h2-3,5-8,10,16,19,23H,4,9,11-12H2,1H3,(H,24,25)
InChIKeyTXXUWGVLPJSNDU-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712345
5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 18333750
1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxy-3,3-dimethylpiperidine-2-carboxamide
CID 22182512
1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid
CID 22182491
(2R,3S)-1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
CID 10182521
1-[4-[(2-ethylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712324
5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 22464233
3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
CID 18333762
(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712338
N,5-dihydroxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxamide
CID 20712390
4-hydroxy-1-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 18333793
1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid
CID 70019939

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid (CID 18333821) is 1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid is Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2CC(O)CCC2C(=O)O)cc1.
What is the InChIKey of 1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid?
The InChIKey is TXXUWGVLPJSNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO6S/c1-13-10-15(21)3-2-14(13)12-28-17-5-7-18(8-6-17)29(26,27)22-11-16(23)4-9-19(22)20(24)25/h2-3,5-8,10,16,19,23H,4,9,11-12H2,1H3,(H,24,25).
What are the key properties of 1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid?
1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid has a molecular weight of 423.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid is sourced from PubChem (CID 18333821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).