methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate

C19H20N2O6S — CID 43926231

IUPACmethyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1
InChIInChI=1S/C19H20N2O6S/c1-12-7-8-16-15(9-12)21(28(3,24)25)11-17(27-16)18(22)20-14-6-4-5-13(10-14)19(23)26-2/h4-10,17H,11H2,1-3H3,(H,20,22)
InChIKeySNCCGZQDOXHQSA-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.95
Rot. Bonds4

About methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate

methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate (PubChem CID 43926231) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
PubChem CID43926231
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Namemethyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1
InChIInChI=1S/C19H20N2O6S/c1-12-7-8-16-15(9-12)21(28(3,24)25)11-17(27-16)18(22)20-14-6-4-5-13(10-14)19(23)26-2/h4-10,17H,11H2,1-3H3,(H,20,22)
InChIKeySNCCGZQDOXHQSA-UHFFFAOYSA-N
XLogP1.95
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[(2R)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 94021787
methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080523
methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 38105890
methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43925103
methyl 4-chloro-3-[[(2R)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 38096558
(2S)-N-(3,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490456
methyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 93492166
(2S)-N-(3,4-difluorophenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38095708
(2R)-6-chloro-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490328
methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate
CID 43926235
N-(2,6-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919210
(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92673567

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate (CID 43926231) is methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1.
What is the InChIKey of methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate?
The InChIKey is SNCCGZQDOXHQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-12-7-8-16-15(9-12)21(28(3,24)25)11-17(27-16)18(22)20-14-6-4-5-13(10-14)19(23)26-2/h4-10,17H,11H2,1-3H3,(H,20,22).
What are the key properties of methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate?
methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate has a molecular weight of 404.44 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 43926231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).