4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C12H16N2O4S — CID 62999290

IUPAC4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)S(=O)(=O)N1CC(C(N)=O)Oc2ccccc21
InChIInChI=1S/C12H16N2O4S/c1-8(2)19(16,17)14-7-11(12(13)15)18-10-6-4-3-5-9(10)14/h3-6,8,11H,7H2,1-2H3,(H2,13,15)
InChIKeyOIFMOZWVRWZFDD-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.48
Rot. Bonds3

About 4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 62999290) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID62999290
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)S(=O)(=O)N1CC(C(N)=O)Oc2ccccc21
InChIInChI=1S/C12H16N2O4S/c1-8(2)19(16,17)14-7-11(12(13)15)18-10-6-4-3-5-9(10)14/h3-6,8,11H,7H2,1-2H3,(H2,13,15)
InChIKeyOIFMOZWVRWZFDD-UHFFFAOYSA-N
XLogP0.48
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42942238
4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43200293
4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42946362
4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61252660
3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid
CID 25472194
(2S)-N-[(2S)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100568579
4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43210831
(2S)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8834015
4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43061482
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 26968389

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 62999290) is 4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)S(=O)(=O)N1CC(C(N)=O)Oc2ccccc21.
What is the InChIKey of 4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OIFMOZWVRWZFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-8(2)19(16,17)14-7-11(12(13)15)18-10-6-4-3-5-9(10)14/h3-6,8,11H,7H2,1-2H3,(H2,13,15).
What are the key properties of 4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 284.34 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 62999290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).