2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide

C31H34Cl2N4O6S — CID 69250904

About 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide (PubChem CID 69250904) has the molecular formula C31H34Cl2N4O6S and a molecular weight of 661.61 g/mol. Its IUPAC name is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
• PubChem CID: 69250904
• Molecular Formula: C31H34Cl2N4O6S
• Molecular Weight: 661.61 g/mol
• Exact Mass: 660.16
• IUPAC Name: 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
• SMILES: CCS(=O)(=O)Nc1cc(-c2ccccc2)ccc1C(CN1CCOCC1)N(C)C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C31H34Cl2N4O6S/c1-3-44(40,41)34-26-15-22(21-7-5-4-6-8-21)9-10-23(26)28(18-36-11-13-42-14-12-36)35(2)30(38)19-37-27-16-24(32)25(33)17-29(27)43-20-31(37)39/h4-10,15-17,28,34H,3,11-14,18-20H2,1-2H3
• InChIKey: AAHBLBZIGIDRPS-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide?

The IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide (CID 69250904) is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide.

What is the SMILES notation for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide?

The canonical SMILES for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide is CCS(=O)(=O)Nc1cc(-c2ccccc2)ccc1C(CN1CCOCC1)N(C)C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21.

What is the InChIKey of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide?

The InChIKey is AAHBLBZIGIDRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O6S/c1-3-44(40,41)34-26-15-22(21-7-5-4-6-8-21)9-10-23(26)28(18-36-11-13-42-14-12-36)35(2)30(38)19-37-27-16-24(32)25(33)17-29(27)43-20-31(37)39/h4-10,15-17,28,34H,3,11-14,18-20H2,1-2H3.

What are the key properties of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide?

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide has a molecular weight of 661.61 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide is sourced from PubChem (CID 69250904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).