6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one

C19H27NO5S — CID 158197024

IUPAC6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one
SMILESCC(C)c1ccc(CC(=O)CC2C(=O)OC(C)(C)CN2S(C)(=O)=O)cc1
InChIInChI=1S/C19H27NO5S/c1-13(2)15-8-6-14(7-9-15)10-16(21)11-17-18(22)25-19(3,4)12-20(17)26(5,23)24/h6-9,13,17H,10-12H2,1-5H3
InChIKeyGALPYRBAIBGSKP-UHFFFAOYSA-N
MW381.49 g/mol
LogP2.28
Rot. Bonds6

About 6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one

6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one (PubChem CID 158197024) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is 6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one.

Molecular Properties

Compound Name6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one
PubChem CID158197024
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one
SMILESCC(C)c1ccc(CC(=O)CC2C(=O)OC(C)(C)CN2S(C)(=O)=O)cc1
InChIInChI=1S/C19H27NO5S/c1-13(2)15-8-6-14(7-9-15)10-16(21)11-17-18(22)25-19(3,4)12-20(17)26(5,23)24/h6-9,13,17H,10-12H2,1-5H3
InChIKeyGALPYRBAIBGSKP-UHFFFAOYSA-N
XLogP2.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one?
The IUPAC name of 6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one (CID 158197024) is 6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one.
What is the SMILES notation for 6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one?
The canonical SMILES for 6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one is CC(C)c1ccc(CC(=O)CC2C(=O)OC(C)(C)CN2S(C)(=O)=O)cc1.
What is the InChIKey of 6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one?
The InChIKey is GALPYRBAIBGSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-13(2)15-8-6-14(7-9-15)10-16(21)11-17-18(22)25-19(3,4)12-20(17)26(5,23)24/h6-9,13,17H,10-12H2,1-5H3.
What are the key properties of 6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one?
6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one has a molecular weight of 381.49 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-methylsulfonyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]morpholin-2-one is sourced from PubChem (CID 158197024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).