2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid

C24H24Cl2N6O4S — CID 143735414

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid (PubChem CID 143735414) has the molecular formula C24H24Cl2N6O4S and a molecular weight of 563.47 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid
• PubChem CID: 143735414
• Molecular Formula: C24H24Cl2N6O4S
• Molecular Weight: 563.47 g/mol
• Exact Mass: 562.10
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid
• SMILES: CNCCN(C)c1ccc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
• InChI: InChI=1S/C24H24Cl2N6O4S/c1-27-8-10-30(2)22-5-6-23(29-28-22)31-9-7-16-11-19(3-4-21(16)31)32(15-24(33)34)37(35,36)20-13-17(25)12-18(26)14-20/h3-7,9,11-14,27H,8,10,15H2,1-2H3,(H,33,34)
• InChIKey: XMBQTUSMVLQLHJ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid?

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid (CID 143735414) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid.

What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid?

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid is CNCCN(C)c1ccc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1.

What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid?

The InChIKey is XMBQTUSMVLQLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O4S/c1-27-8-10-30(2)22-5-6-23(29-28-22)31-9-7-16-11-19(3-4-21(16)31)32(15-24(33)34)37(35,36)20-13-17(25)12-18(26)14-20/h3-7,9,11-14,27H,8,10,15H2,1-2H3,(H,33,34).

What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid?

2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid has a molecular weight of 563.47 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[methyl-[2-(methylamino)ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]acetic acid is sourced from PubChem (CID 143735414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).