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

C23H20N6O6S — CID 59802579

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

7-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59802579) has the molecular formula C23H20N6O6S and a molecular weight of 508.52 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 59802579
• Molecular Formula: C23H20N6O6S
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.12
• IUPAC Name: 7-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• SMILES: COc1ccc(S(=O)(=O)Nc2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)cc1
• InChI: InChI=1S/C23H20N6O6S/c1-34-14-3-5-15(6-4-14)36(32,33)29-17-10-24-21-20(17)26-12-27-22(21)23(31)25-9-13-2-7-18-16(8-13)28-19(30)11-35-18/h2-8,10,12,24,29H,9,11H2,1H3,(H,25,31)(H,28,30)
• InChIKey: UVQFKJNSGNAFTI-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 164.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59802579) is 7-[(4-methoxyphenyl)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-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The canonical SMILES for 7-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is COc1ccc(S(=O)(=O)Nc2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)cc1.

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

The InChIKey is UVQFKJNSGNAFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O6S/c1-34-14-3-5-15(6-4-14)36(32,33)29-17-10-24-21-20(17)26-12-27-22(21)23(31)25-9-13-2-7-18-16(8-13)28-19(30)11-35-18/h2-8,10,12,24,29H,9,11H2,1H3,(H,25,31)(H,28,30).

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

7-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 508.52 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59802579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).