(2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H21N3O6S — CID 8946909

IUPAC(2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N(C)OC)c2)c2ccccc2O1
InChIInChI=1S/C19H21N3O6S/c1-20-18(23)17-12-22(15-9-4-5-10-16(15)28-17)19(24)13-7-6-8-14(11-13)29(25,26)21(2)27-3/h4-11,17H,12H2,1-3H3,(H,20,23)/t17-/m1/s1
InChIKeyMZKAXFRWAYBWQZ-QGZVFWFLSA-N
MW419.46 g/mol
LogP1.02
Rot. Bonds5

About (2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946909) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is (2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8946909
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name(2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N(C)OC)c2)c2ccccc2O1
InChIInChI=1S/C19H21N3O6S/c1-20-18(23)17-12-22(15-9-4-5-10-16(15)28-17)19(24)13-7-6-8-14(11-13)29(25,26)21(2)27-3/h4-11,17H,12H2,1-3H3,(H,20,23)/t17-/m1/s1
InChIKeyMZKAXFRWAYBWQZ-QGZVFWFLSA-N
XLogP1.02
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-[4-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946566
(2R)-N-methyl-4-(4-methyl-3-sulfamoylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947265
(2R)-4-[4-(ethylsulfamoyl)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946502
(2R)-4-(4-tert-butylbenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945213
(2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947068
(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946622
methyl (2R)-4-(3-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 27316848
(2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40973365
(2S)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40973366
(2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946146
4-[4-(4-fluorophenoxy)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24517999
methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100786077

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946909) is (2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N(C)OC)c2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MZKAXFRWAYBWQZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-20-18(23)17-12-22(15-9-4-5-10-16(15)28-17)19(24)13-7-6-8-14(11-13)29(25,26)21(2)27-3/h4-11,17H,12H2,1-3H3,(H,20,23)/t17-/m1/s1.
What are the key properties of (2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).