1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate

C42H26Br2F5N3O10S2 — CID 158857531

IUPAC1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
SMILESCOc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.COc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C22H11BrF5NO5S.C20H15BrN2O5S/c1-33-15-9-11(23)3-5-14(15)29-13-6-4-12(8-10(13)2-7-16(29)30)35(31,32)34-22-20(27)18(25)17(24)19(26)21(22)28;1-27-19-11-14(21)3-5-18(19)23-17-6-4-16(10-13(17)2-7-20(23)24)29(25,26)12-15-8-9-28-22-15/h2-9H,1H3;2-11H,12H2,1H3
InChIKeyJAFYDCZLLFPOKD-UHFFFAOYSA-N
MW1051.61 g/mol
LogP8.95
Rot. Bonds10

About 1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate

1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate (PubChem CID 158857531) has the molecular formula C42H26Br2F5N3O10S2 and a molecular weight of 1051.61 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
PubChem CID158857531
Molecular FormulaC42H26Br2F5N3O10S2
Molecular Weight1051.61 g/mol
Exact Mass1048.93
IUPAC Name1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
SMILESCOc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.COc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C22H11BrF5NO5S.C20H15BrN2O5S/c1-33-15-9-11(23)3-5-14(15)29-13-6-4-12(8-10(13)2-7-16(29)30)35(31,32)34-22-20(27)18(25)17(24)19(26)21(22)28;1-27-19-11-14(21)3-5-18(19)23-17-6-4-16(10-13(17)2-7-20(23)24)29(25,26)12-15-8-9-28-22-15/h2-9H,1H3;2-11H,12H2,1H3
InChIKeyJAFYDCZLLFPOKD-UHFFFAOYSA-N
XLogP8.95
TPSA166.00 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.61
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate (CID 158857531) is 1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate is COc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.COc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate?
The InChIKey is JAFYDCZLLFPOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11BrF5NO5S.C20H15BrN2O5S/c1-33-15-9-11(23)3-5-14(15)29-13-6-4-12(8-10(13)2-7-16(29)30)35(31,32)34-22-20(27)18(25)17(24)19(26)21(22)28;1-27-19-11-14(21)3-5-18(19)23-17-6-4-16(10-13(17)2-7-20(23)24)29(25,26)12-15-8-9-28-22-15/h2-9H,1H3;2-11H,12H2,1H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate?
1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate has a molecular weight of 1051.61 g/mol, XLogP of 8.95, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate is sourced from PubChem (CID 158857531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).