2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide

C22H25N3O6S — CID 20903061

IUPAC2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCc1ccccc1
InChIInChI=1S/C22H25N3O6S/c26-21(23-9-8-17-4-2-1-3-5-17)15-25-19-14-18(6-7-20(19)31-16-22(25)27)32(28,29)24-10-12-30-13-11-24/h1-7,14H,8-13,15-16H2,(H,23,26)
InChIKeyXITCBINXDVOVHF-UHFFFAOYSA-N
MW459.52 g/mol
LogP0.79
Rot. Bonds7

About 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide

2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide (PubChem CID 20903061) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
PubChem CID20903061
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCc1ccccc1
InChIInChI=1S/C22H25N3O6S/c26-21(23-9-8-17-4-2-1-3-5-17)15-25-19-14-18(6-7-20(19)31-16-22(25)27)32(28,29)24-10-12-30-13-11-24/h1-7,14H,8-13,15-16H2,(H,23,26)
InChIKeyXITCBINXDVOVHF-UHFFFAOYSA-N
XLogP0.79
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 20861537
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20861542
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 92664935
4-(2-morpholin-4-yl-2-oxoethyl)-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 20903081
N-cyclopentyl-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903045
N-(4-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903071
N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20876532
4-ethyl-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 100830352
N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 20903001
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 98464950
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558

Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide (CID 20903061) is 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide is O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCc1ccccc1.
What is the InChIKey of 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide?
The InChIKey is XITCBINXDVOVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c26-21(23-9-8-17-4-2-1-3-5-17)15-25-19-14-18(6-7-20(19)31-16-22(25)27)32(28,29)24-10-12-30-13-11-24/h1-7,14H,8-13,15-16H2,(H,23,26).
What are the key properties of 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide?
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide has a molecular weight of 459.52 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 20903061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).