2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide

C27H28ClF3N8O4S2 — CID 24959654

About 2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide

2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide (PubChem CID 24959654) has the molecular formula C27H28ClF3N8O4S2 and a molecular weight of 685.15 g/mol. Its IUPAC name is 2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide
• PubChem CID: 24959654
• Molecular Formula: C27H28ClF3N8O4S2
• Molecular Weight: 685.15 g/mol
• Exact Mass: 684.13
• IUPAC Name: 2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(Cl)c(S(=O)(=O)NC5CCNCC5)c4)ccc3n2)cc1
• InChI: InChI=1S/C27H28ClF3N8O4S2/c28-20-6-3-17(13-23(20)45(42,43)39-18-9-11-33-12-10-18)21-7-8-22-24(36-21)25(35-15-27(29,30)31)38-26(37-22)34-14-16-1-4-19(5-2-16)44(32,40)41/h1-8,13,18,33,39H,9-12,14-15H2,(H2,32,40,41)(H2,34,35,37,38)
• InChIKey: XFPKJFZLCOZNDO-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 181.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.15
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide?

The IUPAC name of 2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide (CID 24959654) is 2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide?

The canonical SMILES for 2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(Cl)c(S(=O)(=O)NC5CCNCC5)c4)ccc3n2)cc1.

What is the InChIKey of 2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide?

The InChIKey is XFPKJFZLCOZNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O4S2/c28-20-6-3-17(13-23(20)45(42,43)39-18-9-11-33-12-10-18)21-7-8-22-24(36-21)25(35-15-27(29,30)31)38-26(37-22)34-14-16-1-4-19(5-2-16)44(32,40)41/h1-8,13,18,33,39H,9-12,14-15H2,(H2,32,40,41)(H2,34,35,37,38).

What are the key properties of 2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide?

2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide has a molecular weight of 685.15 g/mol, XLogP of 3.61, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-piperidin-4-yl-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide is sourced from PubChem (CID 24959654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).