2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide

C21H21FN2O6S — CID 23408856

IUPAC2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide
SMILESCC1Oc2ccc(C(=O)C(C)S(=O)(=O)CC(=O)Nc3ccc(F)cc3)cc2N(C)C1=O
InChIInChI=1S/C21H21FN2O6S/c1-12-21(27)24(3)17-10-14(4-9-18(17)30-12)20(26)13(2)31(28,29)11-19(25)23-16-7-5-15(22)6-8-16/h4-10,12-13H,11H2,1-3H3,(H,23,25)
InChIKeyPEKZNKHINAEOIH-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.19
Rot. Bonds6

About 2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide

2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide (PubChem CID 23408856) has the molecular formula C21H21FN2O6S and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide
PubChem CID23408856
Molecular FormulaC21H21FN2O6S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide
SMILESCC1Oc2ccc(C(=O)C(C)S(=O)(=O)CC(=O)Nc3ccc(F)cc3)cc2N(C)C1=O
InChIInChI=1S/C21H21FN2O6S/c1-12-21(27)24(3)17-10-14(4-9-18(17)30-12)20(26)13(2)31(28,29)11-19(25)23-16-7-5-15(22)6-8-16/h4-10,12-13H,11H2,1-3H3,(H,23,25)
InChIKeyPEKZNKHINAEOIH-UHFFFAOYSA-N
XLogP2.19
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethyl-6-[2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100944
(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 7536483
2,4-dimethyl-6-[2-(propan-2-ylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100941
N-(3,4-difluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683250
2-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 154915922
2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide
CID 23408383
N-(4-methoxyphenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683224
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
N-[2-[[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]benzamide
CID 42504871
3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 131889206
2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-fluorophenyl)acetamide
CID 23409151
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
CID 46951795

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide (CID 23408856) is 2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide is CC1Oc2ccc(C(=O)C(C)S(=O)(=O)CC(=O)Nc3ccc(F)cc3)cc2N(C)C1=O.
What is the InChIKey of 2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide?
The InChIKey is PEKZNKHINAEOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O6S/c1-12-21(27)24(3)17-10-14(4-9-18(17)30-12)20(26)13(2)31(28,29)11-19(25)23-16-7-5-15(22)6-8-16/h4-10,12-13H,11H2,1-3H3,(H,23,25).
What are the key properties of 2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide?
2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide has a molecular weight of 448.47 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 23408856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).