4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C66H75N35O9S6 — CID 157152962

About 4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 157152962) has the molecular formula C66H75N35O9S6 and a molecular weight of 1694.96 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• PubChem CID: 157152962
• Molecular Formula: C66H75N35O9S6
• Molecular Weight: 1694.96 g/mol
• Exact Mass: 1693.48
• IUPAC Name: 4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• SMILES: CN(C)CCNc1ccc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)nn1.CN(C)CCOc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2c1.CNc1ccc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)nn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1ccc(Sc2ccccc2)nn1
• InChI: InChI=1S/C19H22N8O3S2.C18H16N8O2S2.C16H22N10O2S.C13H15N9O2S/c1-26(2)9-10-30-13-5-8-15-16(11-13)31-19(23-15)27-17(20)24-18(25-27)22-12-3-6-14(7-4-12)32(21,28)29;19-17-22-18(21-12-6-8-14(9-7-12)30(20,27)28)25-26(17)15-10-11-16(24-23-15)29-13-4-2-1-3-5-13;1-25(2)10-9-19-13-7-8-14(23-22-13)26-15(17)21-16(24-26)20-11-3-5-12(6-4-11)29(18,27)28;1-16-10-6-7-11(20-19-10)22-12(14)18-13(21-22)17-8-2-4-9(5-3-8)25(15,23)24/h3-8,11H,9-10H2,1-2H3,(H2,21,28,29)(H3,20,22,24,25);1-11H,(H2,20,27,28)(H3,19,21,22,25);3-8H,9-10H2,1-2H3,(H,19,22)(H2,18,27,28)(H3,17,20,21,24);2-7H,1H3,(H,16,19)(H2,15,23,24)(H3,14,17,18,21)
• InChIKey: ALLVFQQKTSNVNL-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 645.68 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 27
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.96
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 157152962) is 4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide is CN(C)CCNc1ccc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)nn1.CN(C)CCOc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2c1.CNc1ccc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)nn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1ccc(Sc2ccccc2)nn1.

What is the InChIKey of 4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The InChIKey is ALLVFQQKTSNVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O3S2.C18H16N8O2S2.C16H22N10O2S.C13H15N9O2S/c1-26(2)9-10-30-13-5-8-15-16(11-13)31-19(23-15)27-17(20)24-18(25-27)22-12-3-6-14(7-4-12)32(21,28)29;19-17-22-18(21-12-6-8-14(9-7-12)30(20,27)28)25-26(17)15-10-11-16(24-23-15)29-13-4-2-1-3-5-13;1-25(2)10-9-19-13-7-8-14(23-22-13)26-15(17)21-16(24-26)20-11-3-5-12(6-4-11)29(18,27)28;1-16-10-6-7-11(20-19-10)22-12(14)18-13(21-22)17-8-2-4-9(5-3-8)25(15,23)24/h3-8,11H,9-10H2,1-2H3,(H2,21,28,29)(H3,20,22,24,25);1-11H,(H2,20,27,28)(H3,19,21,22,25);3-8H,9-10H2,1-2H3,(H,19,22)(H2,18,27,28)(H3,17,20,21,24);2-7H,1H3,(H,16,19)(H2,15,23,24)(H3,14,17,18,21).

What are the key properties of 4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1694.96 g/mol, XLogP of 4.05, 27 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(methylamino)pyridazin-3-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-phenylsulfanylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 157152962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).