2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide

C20H23N3O5S — CID 20969704

IUPAC2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccc(C)cc3)cc21
InChIInChI=1S/C20H23N3O5S/c1-14-4-6-16(7-5-14)21-20(25)13-22(3)29(26,27)17-8-9-19-18(12-17)23(15(2)24)10-11-28-19/h4-9,12H,10-11,13H2,1-3H3,(H,21,25)
InChIKeyXQQKBRZEWYFLRY-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.00
Rot. Bonds5

About 2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide

2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 20969704) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID20969704
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccc(C)cc3)cc21
InChIInChI=1S/C20H23N3O5S/c1-14-4-6-16(7-5-14)21-20(25)13-22(3)29(26,27)17-8-9-19-18(12-17)23(15(2)24)10-11-28-19/h4-9,12H,10-11,13H2,1-3H3,(H,21,25)
InChIKeyXQQKBRZEWYFLRY-UHFFFAOYSA-N
XLogP2.00
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide (CID 20969704) is 2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide is CC(=O)N1CCOc2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccc(C)cc3)cc21.
What is the InChIKey of 2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is XQQKBRZEWYFLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-4-6-16(7-5-14)21-20(25)13-22(3)29(26,27)17-8-9-19-18(12-17)23(15(2)24)10-11-28-19/h4-9,12H,10-11,13H2,1-3H3,(H,21,25).
What are the key properties of 2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide?
2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 417.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 20969704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).