1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one

C37H48N2O10S2 — CID 161325193

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(O)cc2)no1.COc1ccc(S(=O)(=O)C(C)(C)C(=O)Cc2cc(C(C)(C)C)on2)cc1
InChIInChI=1S/C19H25NO5S.C18H23NO5S/c1-18(2,3)17-12-13(20-25-17)11-16(21)19(4,5)26(22,23)15-9-7-14(24-6)8-10-15;1-17(2,3)16-11-12(19-24-16)10-15(21)18(4,5)25(22,23)14-8-6-13(20)7-9-14/h7-10,12H,11H2,1-6H3;6-9,11,20H,10H2,1-5H3
InChIKeyVKRCMEDSSIBNMY-UHFFFAOYSA-N
MW744.93 g/mol
LogP6.39
Rot. Bonds11

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one (PubChem CID 161325193) has the molecular formula C37H48N2O10S2 and a molecular weight of 744.93 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one
PubChem CID161325193
Molecular FormulaC37H48N2O10S2
Molecular Weight744.93 g/mol
Exact Mass744.28
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(O)cc2)no1.COc1ccc(S(=O)(=O)C(C)(C)C(=O)Cc2cc(C(C)(C)C)on2)cc1
InChIInChI=1S/C19H25NO5S.C18H23NO5S/c1-18(2,3)17-12-13(20-25-17)11-16(21)19(4,5)26(22,23)15-9-7-14(24-6)8-10-15;1-17(2,3)16-11-12(19-24-16)10-15(21)18(4,5)25(22,23)14-8-6-13(20)7-9-14/h7-10,12H,11H2,1-6H3;6-9,11,20H,10H2,1-5H3
InChIKeyVKRCMEDSSIBNMY-UHFFFAOYSA-N
XLogP6.39
TPSA183.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.93
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one (CID 161325193) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one is CC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(O)cc2)no1.COc1ccc(S(=O)(=O)C(C)(C)C(=O)Cc2cc(C(C)(C)C)on2)cc1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one?
The InChIKey is VKRCMEDSSIBNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S.C18H23NO5S/c1-18(2,3)17-12-13(20-25-17)11-16(21)19(4,5)26(22,23)15-9-7-14(24-6)8-10-15;1-17(2,3)16-11-12(19-24-16)10-15(21)18(4,5)25(22,23)14-8-6-13(20)7-9-14/h7-10,12H,11H2,1-6H3;6-9,11,20H,10H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one has a molecular weight of 744.93 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one is sourced from PubChem (CID 161325193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).