2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride

C32H44Cl2N4O8S — CID 157198770

IUPAC2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride
SMILESCC(C)(C)c1cc(CC(=O)C2COCCN2)no1.CC(C)(C)c1cc(CC(=O)C2COCCN2S(=O)(=O)c2ccc(Cl)cc2)no1.Cl
InChIInChI=1S/C19H23ClN2O5S.C13H20N2O3.ClH/c1-19(2,3)18-11-14(21-27-18)10-17(23)16-12-26-9-8-22(16)28(24,25)15-6-4-13(20)5-7-15;1-13(2,3)12-7-9(15-18-12)6-11(16)10-8-17-5-4-14-10;/h4-7,11,16H,8-10,12H2,1-3H3;7,10,14H,4-6,8H2,1-3H3;1H
InChIKeyISHLDSDFJFZPRX-UHFFFAOYSA-N
MW715.70 g/mol
LogP4.32
Rot. Bonds8

About 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride

2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride (PubChem CID 157198770) has the molecular formula C32H44Cl2N4O8S and a molecular weight of 715.70 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride
PubChem CID157198770
Molecular FormulaC32H44Cl2N4O8S
Molecular Weight715.70 g/mol
Exact Mass714.23
IUPAC Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride
SMILESCC(C)(C)c1cc(CC(=O)C2COCCN2)no1.CC(C)(C)c1cc(CC(=O)C2COCCN2S(=O)(=O)c2ccc(Cl)cc2)no1.Cl
InChIInChI=1S/C19H23ClN2O5S.C13H20N2O3.ClH/c1-19(2,3)18-11-14(21-27-18)10-17(23)16-12-26-9-8-22(16)28(24,25)15-6-4-13(20)5-7-15;1-13(2,3)12-7-9(15-18-12)6-11(16)10-8-17-5-4-14-10;/h4-7,11,16H,8-10,12H2,1-3H3;7,10,14H,4-6,8H2,1-3H3;1H
InChIKeyISHLDSDFJFZPRX-UHFFFAOYSA-N
XLogP4.32
TPSA154.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.70
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride?
The IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride (CID 157198770) is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride.
What is the SMILES notation for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride?
The canonical SMILES for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride is CC(C)(C)c1cc(CC(=O)C2COCCN2)no1.CC(C)(C)c1cc(CC(=O)C2COCCN2S(=O)(=O)c2ccc(Cl)cc2)no1.Cl.
What is the InChIKey of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride?
The InChIKey is ISHLDSDFJFZPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5S.C13H20N2O3.ClH/c1-19(2,3)18-11-14(21-27-18)10-17(23)16-12-26-9-8-22(16)28(24,25)15-6-4-13(20)5-7-15;1-13(2,3)12-7-9(15-18-12)6-11(16)10-8-17-5-4-14-10;/h4-7,11,16H,8-10,12H2,1-3H3;7,10,14H,4-6,8H2,1-3H3;1H.
What are the key properties of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride?
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride has a molecular weight of 715.70 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4-chlorophenyl)sulfonylmorpholin-3-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-morpholin-3-ylethanone;hydrochloride is sourced from PubChem (CID 157198770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).