N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide

C21H23N5O5S — CID 171442855

About N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide

N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide (PubChem CID 171442855) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
• PubChem CID: 171442855
• Molecular Formula: C21H23N5O5S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.14
• IUPAC Name: N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
• SMILES: CC(=O)N1CCOc2cc(NC(=O)CN(C)S(=O)(=O)c3cc(C)cc4cn[nH]c34)ccc21
• InChI: InChI=1S/C21H23N5O5S/c1-13-8-15-11-22-24-21(15)19(9-13)32(29,30)25(3)12-20(28)23-16-4-5-17-18(10-16)31-7-6-26(17)14(2)27/h4-5,8-11H,6-7,12H2,1-3H3,(H,22,24)(H,23,28)
• InChIKey: ORKXYBXAAYZPLO-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 124.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide?

The IUPAC name of N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide (CID 171442855) is N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide.

What is the SMILES notation for N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide?

The canonical SMILES for N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide is CC(=O)N1CCOc2cc(NC(=O)CN(C)S(=O)(=O)c3cc(C)cc4cn[nH]c34)ccc21.

What is the InChIKey of N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide?

The InChIKey is ORKXYBXAAYZPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-13-8-15-11-22-24-21(15)19(9-13)32(29,30)25(3)12-20(28)23-16-4-5-17-18(10-16)31-7-6-26(17)14(2)27/h4-5,8-11H,6-7,12H2,1-3H3,(H,22,24)(H,23,28).

What are the key properties of N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide?

N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide has a molecular weight of 457.51 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide is sourced from PubChem (CID 171442855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).