5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

C11H15NO3S — CID 110872050

IUPAC5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1c2ccccc2OCCN1S(C)(=O)=O
InChIInChI=1S/C11H15NO3S/c1-9-10-5-3-4-6-11(10)15-8-7-12(9)16(2,13)14/h3-6,9H,7-8H2,1-2H3
InChIKeyOYFLZQHBXSLVKK-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.40
Rot. Bonds1

About 5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 110872050) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID110872050
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1c2ccccc2OCCN1S(C)(=O)=O
InChIInChI=1S/C11H15NO3S/c1-9-10-5-3-4-6-11(10)15-8-7-12(9)16(2,13)14/h3-6,9H,7-8H2,1-2H3
InChIKeyOYFLZQHBXSLVKK-UHFFFAOYSA-N
XLogP1.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-yl)-1-methylsulfonylpiperidin-4-amine
CID 43628795
2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 110872008
2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 154743980
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide
CID 94197081
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone
CID 110872018
5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126806843
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methylsulfonylpiperidin-4-amine
CID 75428071
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone
CID 110872035
3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine
CID 62993781
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
CID 110872036
5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one
CID 84655541
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone
CID 136554164

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 110872050) is 5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is CC1c2ccccc2OCCN1S(C)(=O)=O.
What is the InChIKey of 5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is OYFLZQHBXSLVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-9-10-5-3-4-6-11(10)15-8-7-12(9)16(2,13)14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 241.31 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 110872050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).