2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid

C22H20Cl2N6O4S — CID 59277144

About 2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid

2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid (PubChem CID 59277144) has the molecular formula C22H20Cl2N6O4S and a molecular weight of 535.41 g/mol. Its IUPAC name is 2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
• PubChem CID: 59277144
• Molecular Formula: C22H20Cl2N6O4S
• Molecular Weight: 535.41 g/mol
• Exact Mass: 534.06
• IUPAC Name: 2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
• SMILES: NCCNc1ccc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
• InChI: InChI=1S/C22H20Cl2N6O4S/c23-15-10-16(24)12-18(11-15)35(33,34)30(13-22(31)32)17-1-2-19-14(9-17)5-8-29(19)21-4-3-20(27-28-21)26-7-6-25/h1-5,8-12H,6-7,13,25H2,(H,26,27)(H,31,32)
• InChIKey: FKHUEBNAMGKZIE-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 143.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.41
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?

The IUPAC name of 2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid (CID 59277144) is 2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid.

What is the SMILES notation for 2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?

The canonical SMILES for 2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid is NCCNc1ccc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1.

What is the InChIKey of 2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?

The InChIKey is FKHUEBNAMGKZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O4S/c23-15-10-16(24)12-18(11-15)35(33,34)30(13-22(31)32)17-1-2-19-14(9-17)5-8-29(19)21-4-3-20(27-28-21)26-7-6-25/h1-5,8-12H,6-7,13,25H2,(H,26,27)(H,31,32).

What are the key properties of 2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?

2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid has a molecular weight of 535.41 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 59277144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).