4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C11H14N2O5S — CID 43210831

IUPAC4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCN(C)S(=O)(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C11H14N2O5S/c1-12(2)19(16,17)13-7-10(11(14)15)18-9-6-4-3-5-8(9)13/h3-6,10H,7H2,1-2H3,(H,14,15)
InChIKeyKAFKHBNMZSSTQZ-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.14
Rot. Bonds3

About 4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 43210831) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID43210831
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCN(C)S(=O)(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C11H14N2O5S/c1-12(2)19(16,17)13-7-10(11(14)15)18-9-6-4-3-5-8(9)13/h3-6,10H,7H2,1-2H3,(H,14,15)
InChIKeyKAFKHBNMZSSTQZ-UHFFFAOYSA-N
XLogP0.14
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43200293
4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 155944113
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 83020362
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 62999290
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16781816
(2S)-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30069315
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 43210831) is 4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CN(C)S(=O)(=O)N1CC(C(=O)O)Oc2ccccc21.
What is the InChIKey of 4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is KAFKHBNMZSSTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-12(2)19(16,17)13-7-10(11(14)15)18-9-6-4-3-5-8(9)13/h3-6,10H,7H2,1-2H3,(H,14,15).
What are the key properties of 4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 43210831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).