3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide

C19H20N2O5S — CID 131889206

IUPAC3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
SMILESCC1Oc2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2N(C)C1=O
InChIInChI=1S/C19H20N2O5S/c1-13-19(23)21(2)16-12-14(8-9-17(16)26-13)20-18(22)10-11-27(24,25)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)
InChIKeySKISRMDEACAUHT-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.23
Rot. Bonds5

About 3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide

3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide (PubChem CID 131889206) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
PubChem CID131889206
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
SMILESCC1Oc2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2N(C)C1=O
InChIInChI=1S/C19H20N2O5S/c1-13-19(23)21(2)16-12-14(8-9-17(16)26-13)20-18(22)10-11-27(24,25)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)
InChIKeySKISRMDEACAUHT-UHFFFAOYSA-N
XLogP2.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 154915922
N-[2-[[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]benzamide
CID 42504871
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide
CID 110778200
1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea
CID 126450495
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 131891075
N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 92612976
2-(1,3-benzodioxol-5-yl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 131895985
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 131950599
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-(2-nitrophenoxy)acetamide
CID 51065308
3-(4-fluorophenyl)sulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9145505
3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
CID 82354987

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide (CID 131889206) is 3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide is CC1Oc2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2N(C)C1=O.
What is the InChIKey of 3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide?
The InChIKey is SKISRMDEACAUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13-19(23)21(2)16-12-14(8-9-17(16)26-13)20-18(22)10-11-27(24,25)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,20,22).
What are the key properties of 3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide?
3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide has a molecular weight of 388.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 131889206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).