2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid

C20H14Cl2N4O5S — CID 59276848

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

2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid (PubChem CID 59276848) has the molecular formula C20H14Cl2N4O5S and a molecular weight of 493.33 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid
• PubChem CID: 59276848
• Molecular Formula: C20H14Cl2N4O5S
• Molecular Weight: 493.33 g/mol
• Exact Mass: 492.01
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid
• SMILES: O=C(O)CN(c1ccc2c(ccn2-c2ccc(=O)[nH]n2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C20H14Cl2N4O5S/c21-13-8-14(22)10-16(9-13)32(30,31)26(11-20(28)29)15-1-2-17-12(7-15)5-6-25(17)18-3-4-19(27)24-23-18/h1-10H,11H2,(H,24,27)(H,28,29)
• InChIKey: WCADGCPLBUXYGW-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 125.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.33
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid (CID 59276848) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid.

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

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid is O=C(O)CN(c1ccc2c(ccn2-c2ccc(=O)[nH]n2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

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

The InChIKey is WCADGCPLBUXYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O5S/c21-13-8-14(22)10-16(9-13)32(30,31)26(11-20(28)29)15-1-2-17-12(7-15)5-6-25(17)18-3-4-19(27)24-23-18/h1-10H,11H2,(H,24,27)(H,28,29).

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

2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid has a molecular weight of 493.33 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid is sourced from PubChem (CID 59276848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).