5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine

C51H50F2N2O8S2 — CID 158149371

IUPAC5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine
SMILESCCc1ccc(Oc2ccc(S(=O)(=O)CCCc3ccccn3)cc2F)c(O)c1.CCc1ccc(Oc2ccc(S(=O)(=O)CCCc3ccccn3)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C29H28FNO4S.C22H22FNO4S/c1-2-22-13-15-28(29(19-22)34-21-23-9-4-3-5-10-23)35-27-16-14-25(20-26(27)30)36(32,33)18-8-12-24-11-6-7-17-31-24;1-2-16-8-10-22(20(25)14-16)28-21-11-9-18(15-19(21)23)29(26,27)13-5-7-17-6-3-4-12-24-17/h3-7,9-11,13-17,19-20H,2,8,12,18,21H2,1H3;3-4,6,8-12,14-15,25H,2,5,7,13H2,1H3
InChIKeyFUXIVSSLDAZNOP-UHFFFAOYSA-N
MW921.10 g/mol
LogP11.25
Rot. Bonds19

About 5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine

5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine (PubChem CID 158149371) has the molecular formula C51H50F2N2O8S2 and a molecular weight of 921.10 g/mol. Its IUPAC name is 5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine.

Molecular Properties

Compound Name5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine
PubChem CID158149371
Molecular FormulaC51H50F2N2O8S2
Molecular Weight921.10 g/mol
Exact Mass920.30
IUPAC Name5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine
SMILESCCc1ccc(Oc2ccc(S(=O)(=O)CCCc3ccccn3)cc2F)c(O)c1.CCc1ccc(Oc2ccc(S(=O)(=O)CCCc3ccccn3)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C29H28FNO4S.C22H22FNO4S/c1-2-22-13-15-28(29(19-22)34-21-23-9-4-3-5-10-23)35-27-16-14-25(20-26(27)30)36(32,33)18-8-12-24-11-6-7-17-31-24;1-2-16-8-10-22(20(25)14-16)28-21-11-9-18(15-19(21)23)29(26,27)13-5-7-17-6-3-4-12-24-17/h3-7,9-11,13-17,19-20H,2,8,12,18,21H2,1H3;3-4,6,8-12,14-15,25H,2,5,7,13H2,1H3
InChIKeyFUXIVSSLDAZNOP-UHFFFAOYSA-N
XLogP11.25
TPSA141.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.10
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine?
The IUPAC name of 5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine (CID 158149371) is 5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine.
What is the SMILES notation for 5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine?
The canonical SMILES for 5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine is CCc1ccc(Oc2ccc(S(=O)(=O)CCCc3ccccn3)cc2F)c(O)c1.CCc1ccc(Oc2ccc(S(=O)(=O)CCCc3ccccn3)cc2F)c(OCc2ccccc2)c1.
What is the InChIKey of 5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine?
The InChIKey is FUXIVSSLDAZNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO4S.C22H22FNO4S/c1-2-22-13-15-28(29(19-22)34-21-23-9-4-3-5-10-23)35-27-16-14-25(20-26(27)30)36(32,33)18-8-12-24-11-6-7-17-31-24;1-2-16-8-10-22(20(25)14-16)28-21-11-9-18(15-19(21)23)29(26,27)13-5-7-17-6-3-4-12-24-17/h3-7,9-11,13-17,19-20H,2,8,12,18,21H2,1H3;3-4,6,8-12,14-15,25H,2,5,7,13H2,1H3.
What are the key properties of 5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine?
5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine has a molecular weight of 921.10 g/mol, XLogP of 11.25, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-fluoro-4-(3-pyridin-2-ylpropylsulfonyl)phenoxy]phenol;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]sulfonylpropyl]pyridine is sourced from PubChem (CID 158149371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).