methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C19H20N2O6S — CID 100786077

IUPACmethyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCS(=O)(=O)Nc1cccc(C(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)c1
InChIInChI=1S/C19H20N2O6S/c1-3-28(24,25)20-14-8-6-7-13(11-14)18(22)21-12-17(19(23)26-2)27-16-10-5-4-9-15(16)21/h4-11,17,20H,3,12H2,1-2H3/t17-/m1/s1
InChIKeyPREWJTZVOXKSAA-QGZVFWFLSA-N
MW404.44 g/mol
LogP2.03
Rot. Bonds5

About methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100786077) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100786077
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Namemethyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCS(=O)(=O)Nc1cccc(C(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)c1
InChIInChI=1S/C19H20N2O6S/c1-3-28(24,25)20-14-8-6-7-13(11-14)18(22)21-12-17(19(23)26-2)27-16-10-5-4-9-15(16)21/h4-11,17,20H,3,12H2,1-2H3/t17-/m1/s1
InChIKeyPREWJTZVOXKSAA-QGZVFWFLSA-N
XLogP2.03
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100786086
methyl (2R)-4-(3-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 27316848
methyl (2R)-4-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94015147
4-[4-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260872
methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100765130
methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100775721
methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159007
(2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946909
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94177714
methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 51730221
[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446704

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100786077) is methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCS(=O)(=O)Nc1cccc(C(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)c1.
What is the InChIKey of methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is PREWJTZVOXKSAA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-3-28(24,25)20-14-8-6-7-13(11-14)18(22)21-12-17(19(23)26-2)27-16-10-5-4-9-15(16)21/h4-11,17,20H,3,12H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100786077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).