2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine

C11H15NO3S — CID 53016753

IUPAC2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)OC(C)CN2S(C)(=O)=O
InChIInChI=1S/C11H15NO3S/c1-8-4-5-10-11(6-8)15-9(2)7-12(10)16(3,13)14/h4-6,9H,7H2,1-3H3
InChIKeyDLWDGZDBJHQJNS-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.54
Rot. Bonds1

About 2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine

2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 53016753) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID53016753
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)OC(C)CN2S(C)(=O)=O
InChIInChI=1S/C11H15NO3S/c1-8-4-5-10-11(6-8)15-9(2)7-12(10)16(3,13)14/h4-6,9H,7H2,1-3H3
InChIKeyDLWDGZDBJHQJNS-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine (CID 53016753) is 2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine is Cc1ccc2c(c1)OC(C)CN2S(C)(=O)=O.
What is the InChIKey of 2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is DLWDGZDBJHQJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8-4-5-10-11(6-8)15-9(2)7-12(10)16(3,13)14/h4-6,9H,7H2,1-3H3.
What are the key properties of 2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 241.31 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 53016753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).