2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide

C25H26F3N7O5S2 — CID 76738433

About 2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide

2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide (PubChem CID 76738433) has the molecular formula C25H26F3N7O5S2 and a molecular weight of 625.66 g/mol. Its IUPAC name is 2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide
• PubChem CID: 76738433
• Molecular Formula: C25H26F3N7O5S2
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.14
• IUPAC Name: 2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide
• SMILES: CCOc1ccc(-c2ccc3nc(NC(C)c4ccc(S(N)(=O)=O)cc4)nc(NCC(F)(F)F)c3n2)cc1S(N)(=O)=O
• InChI: InChI=1S/C25H26F3N7O5S2/c1-3-40-20-11-6-16(12-21(20)42(30,38)39)18-9-10-19-22(33-18)23(31-13-25(26,27)28)35-24(34-19)32-14(2)15-4-7-17(8-5-15)41(29,36)37/h4-12,14H,3,13H2,1-2H3,(H2,29,36,37)(H2,30,38,39)(H2,31,32,34,35)
• InChIKey: RSPAKJPRQQIRNP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 192.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide?

The IUPAC name of 2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide (CID 76738433) is 2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide.

What is the SMILES notation for 2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide?

The canonical SMILES for 2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide is CCOc1ccc(-c2ccc3nc(NC(C)c4ccc(S(N)(=O)=O)cc4)nc(NCC(F)(F)F)c3n2)cc1S(N)(=O)=O.

What is the InChIKey of 2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide?

The InChIKey is RSPAKJPRQQIRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O5S2/c1-3-40-20-11-6-16(12-21(20)42(30,38)39)18-9-10-19-22(33-18)23(31-13-25(26,27)28)35-24(34-19)32-14(2)15-4-7-17(8-5-15)41(29,36)37/h4-12,14H,3,13H2,1-2H3,(H2,29,36,37)(H2,30,38,39)(H2,31,32,34,35).

What are the key properties of 2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide?

2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide has a molecular weight of 625.66 g/mol, XLogP of 3.53, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide is sourced from PubChem (CID 76738433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).