(2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine

C11H15NO3S — CID 95051830

IUPAC(2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C)O2
InChIInChI=1S/C11H15NO3S/c1-8-4-5-11-10(6-8)12(16(3,13)14)7-9(2)15-11/h4-6,9H,7H2,1-3H3/t9-/m1/s1
InChIKeyJODVAHDQZKCMFW-SECBINFHSA-N
MW241.31 g/mol
LogP1.54
Rot. Bonds1

About (2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine

(2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 95051830) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID95051830
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C)O2
InChIInChI=1S/C11H15NO3S/c1-8-4-5-11-10(6-8)12(16(3,13)14)7-9(2)15-11/h4-6,9H,7H2,1-3H3/t9-/m1/s1
InChIKeyJODVAHDQZKCMFW-SECBINFHSA-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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Related Compounds

(2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95991012
(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051819
2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340754
N-tert-butyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918481
methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate
CID 125130880
(2S)-N-cyclopentyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490133
N-(2,6-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919210
(2S)-N-(2,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490357
(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924699
N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918821
(2S)-N-(3,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490456

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine (CID 95051830) is (2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine is Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C)O2.
What is the InChIKey of (2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is JODVAHDQZKCMFW-SECBINFHSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8-4-5-11-10(6-8)12(16(3,13)14)7-9(2)15-11/h4-6,9H,7H2,1-3H3/t9-/m1/s1.
What are the key properties of (2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
(2R)-2,6-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 (2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 95051830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).