3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid

C23H28FNO6S — CID 134135732

IUPAC3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(Oc3ccc(F)cc3CCC(=O)O)CC2)cc1
InChIInChI=1S/C23H28FNO6S/c1-16(2)30-19-5-7-21(8-6-19)32(28,29)25-13-11-20(12-14-25)31-22-9-4-18(24)15-17(22)3-10-23(26)27/h4-9,15-16,20H,3,10-14H2,1-2H3,(H,26,27)
InChIKeyMMXKDQMIMHHPQZ-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.86
Rot. Bonds9

About 3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid

3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid (PubChem CID 134135732) has the molecular formula C23H28FNO6S and a molecular weight of 465.54 g/mol. Its IUPAC name is 3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid
PubChem CID134135732
Molecular FormulaC23H28FNO6S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(Oc3ccc(F)cc3CCC(=O)O)CC2)cc1
InChIInChI=1S/C23H28FNO6S/c1-16(2)30-19-5-7-21(8-6-19)32(28,29)25-13-11-20(12-14-25)31-22-9-4-18(24)15-17(22)3-10-23(26)27/h4-9,15-16,20H,3,10-14H2,1-2H3,(H,26,27)
InChIKeyMMXKDQMIMHHPQZ-UHFFFAOYSA-N
XLogP3.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396998
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
1-(4-fluorophenyl)sulfonyl-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 100652108
2-[4-[1-(benzenesulfonyl)piperidin-4-yl]oxy-6-fluoronaphthalen-2-yl]acetic acid
CID 46205202
2-[6-fluoro-2-oxo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid
CID 58380675
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2664177
2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde
CID 88578513
1-(4-fluorophenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 133168255
2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975359
1-(4-fluorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide
CID 100652484
N-[4-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 34033203
1-(3,4-dimethylphenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 55748874

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid?
The IUPAC name of 3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid (CID 134135732) is 3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCC(Oc3ccc(F)cc3CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid?
The InChIKey is MMXKDQMIMHHPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO6S/c1-16(2)30-19-5-7-21(8-6-19)32(28,29)25-13-11-20(12-14-25)31-22-9-4-18(24)15-17(22)3-10-23(26)27/h4-9,15-16,20H,3,10-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid?
3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid has a molecular weight of 465.54 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 134135732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).