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

C10H13NO3S — CID 95051819

IUPAC(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESC[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C10H13NO3S/c1-8-7-11(15(2,12)13)9-5-3-4-6-10(9)14-8/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyJOYUBAQZGHBCDP-MRVPVSSYSA-N
MW227.28 g/mol
LogP1.23
Rot. Bonds1

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

(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 95051819) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID95051819
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESC[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C10H13NO3S/c1-8-7-11(15(2,12)13)9-5-3-4-6-10(9)14-8/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyJOYUBAQZGHBCDP-MRVPVSSYSA-N
XLogP1.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051830
(2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95991012
2-methyl-4-phenyl-2,3-dihydro-1,4-benzoxazine
CID 19748849
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340754
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
(2R)-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93070536
(2S)-N-[(2S)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100568579
4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
CID 88501926
(2S)-N-(2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490307
(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94008883

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine (CID 95051819) is (2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine is C[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is JOYUBAQZGHBCDP-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8-7-11(15(2,12)13)9-5-3-4-6-10(9)14-8/h3-6,8H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of (2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 227.28 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 95051819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).