3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol

C22H25FN2O6S2 — CID 71257313

IUPAC3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol
SMILESCS(=O)(=O)c1ccc(-c2nc3cc(C4CCN(S(=O)(=O)CCCO)CC4)ccc3o2)c(F)c1
InChIInChI=1S/C22H25FN2O6S2/c1-32(27,28)17-4-5-18(19(23)14-17)22-24-20-13-16(3-6-21(20)31-22)15-7-9-25(10-8-15)33(29,30)12-2-11-26/h3-6,13-15,26H,2,7-12H2,1H3
InChIKeyCPUCTCDTSDVZFT-UHFFFAOYSA-N
MW496.58 g/mol
LogP2.93
Rot. Bonds7

About 3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol

3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol (PubChem CID 71257313) has the molecular formula C22H25FN2O6S2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol
PubChem CID71257313
Molecular FormulaC22H25FN2O6S2
Molecular Weight496.58 g/mol
Exact Mass496.11
IUPAC Name3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol
SMILESCS(=O)(=O)c1ccc(-c2nc3cc(C4CCN(S(=O)(=O)CCCO)CC4)ccc3o2)c(F)c1
InChIInChI=1S/C22H25FN2O6S2/c1-32(27,28)17-4-5-18(19(23)14-17)22-24-20-13-16(3-6-21(20)31-22)15-7-9-25(10-8-15)33(29,30)12-2-11-26/h3-6,13-15,26H,2,7-12H2,1H3
InChIKeyCPUCTCDTSDVZFT-UHFFFAOYSA-N
XLogP2.93
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol?
The IUPAC name of 3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol (CID 71257313) is 3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol is CS(=O)(=O)c1ccc(-c2nc3cc(C4CCN(S(=O)(=O)CCCO)CC4)ccc3o2)c(F)c1.
What is the InChIKey of 3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol?
The InChIKey is CPUCTCDTSDVZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O6S2/c1-32(27,28)17-4-5-18(19(23)14-17)22-24-20-13-16(3-6-21(20)31-22)15-7-9-25(10-8-15)33(29,30)12-2-11-26/h3-6,13-15,26H,2,7-12H2,1H3.
What are the key properties of 3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol?
3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol has a molecular weight of 496.58 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]piperidin-1-yl]sulfonylpropan-1-ol is sourced from PubChem (CID 71257313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).