3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C20H21ClF3N7O4S — CID 53340103

About 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 53340103) has the molecular formula C20H21ClF3N7O4S and a molecular weight of 547.95 g/mol. Its IUPAC name is 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 53340103
• Molecular Formula: C20H21ClF3N7O4S
• Molecular Weight: 547.95 g/mol
• Exact Mass: 547.10
• IUPAC Name: 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc(Nc3ccc(Cl)cc3)n2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20ClN7O2S.C2HF3O2/c1-20-29(27,28)14-8-9-16(26(2)3)15(10-14)24-18-22-11-21-17(25-18)23-13-6-4-12(19)5-7-13;3-2(4,5)1(6)7/h4-11,20H,1-3H3,(H2,21,22,23,24,25);(H,6,7)
• InChIKey: IPFYWOVWKVQGJU-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 149.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.95
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 53340103) is 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc(Nc3ccc(Cl)cc3)n2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is IPFYWOVWKVQGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O2S.C2HF3O2/c1-20-29(27,28)14-8-9-16(26(2)3)15(10-14)24-18-22-11-21-17(25-18)23-13-6-4-12(19)5-7-13;3-2(4,5)1(6)7/h4-11,20H,1-3H3,(H2,21,22,23,24,25);(H,6,7).

What are the key properties of 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 547.95 g/mol, XLogP of 3.62, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53340103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).