7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C22H17N7O7S — CID 59802588

About 7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59802588) has the molecular formula C22H17N7O7S and a molecular weight of 523.49 g/mol. Its IUPAC name is 7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 59802588
• Molecular Formula: C22H17N7O7S
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.09
• IUPAC Name: 7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3ncnc4c(NS(=O)(=O)c5ccccc5[N+](=O)[O-])c[nH]c34)cc2N1
• InChI: InChI=1S/C22H17N7O7S/c30-18-10-36-16-6-5-12(7-13(16)27-18)8-24-22(31)21-20-19(25-11-26-21)14(9-23-20)28-37(34,35)17-4-2-1-3-15(17)29(32)33/h1-7,9,11,23,28H,8,10H2,(H,24,31)(H,27,30)
• InChIKey: XHMLXBJIFJJVAY-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 198.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The IUPAC name of 7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59802588) is 7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The canonical SMILES for 7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(NS(=O)(=O)c5ccccc5[N+](=O)[O-])c[nH]c34)cc2N1.

What is the InChIKey of 7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The InChIKey is XHMLXBJIFJJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O7S/c30-18-10-36-16-6-5-12(7-13(16)27-18)8-24-22(31)21-20-19(25-11-26-21)14(9-23-20)28-37(34,35)17-4-2-1-3-15(17)29(32)33/h1-7,9,11,23,28H,8,10H2,(H,24,31)(H,27,30).

What are the key properties of 7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 523.49 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59802588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).