4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one

C19H22N2O4S — CID 13260598

IUPAC4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(OCCCCS(=O)c3ccccn3)cc21
InChIInChI=1S/C19H22N2O4S/c1-19(2)15-13-14(8-9-16(15)21-18(22)25-19)24-11-5-6-12-26(23)17-7-3-4-10-20-17/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,21,22)
InChIKeyZBDWCDRWWUKMLU-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.85
Rot. Bonds7

About 4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one

4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one (PubChem CID 13260598) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one
PubChem CID13260598
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(OCCCCS(=O)c3ccccn3)cc21
InChIInChI=1S/C19H22N2O4S/c1-19(2)15-13-14(8-9-16(15)21-18(22)25-19)24-11-5-6-12-26(23)17-7-3-4-10-20-17/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,21,22)
InChIKeyZBDWCDRWWUKMLU-UHFFFAOYSA-N
XLogP3.85
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one
CID 13260559
6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 13260557
6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 13260531
5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084651
5-(4-benzylsulfinylbutoxy)-3,3-dimethyl-1H-indol-2-one
CID 13084680
N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide
CID 13260587
2-(3-chloropropylsulfinyl)pyridine
CID 20509824
(2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium
CID 88690971
6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 13138341
6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88703515
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88691199
(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate
CID 87518044

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one (CID 13260598) is 4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one is CC1(C)OC(=O)Nc2ccc(OCCCCS(=O)c3ccccn3)cc21.
What is the InChIKey of 4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one?
The InChIKey is ZBDWCDRWWUKMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-19(2)15-13-14(8-9-16(15)21-18(22)25-19)24-11-5-6-12-26(23)17-7-3-4-10-20-17/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,21,22).
What are the key properties of 4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one?
4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one has a molecular weight of 374.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 13260598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).