2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid

C21H19Cl2N5O4S — CID 70899186

About 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid

2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid (PubChem CID 70899186) has the molecular formula C21H19Cl2N5O4S and a molecular weight of 508.39 g/mol. Its IUPAC name is 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid
• PubChem CID: 70899186
• Molecular Formula: C21H19Cl2N5O4S
• Molecular Weight: 508.39 g/mol
• Exact Mass: 507.05
• IUPAC Name: 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid
• SMILES: CNc1ccc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)C4C=C(Cl)C=C(Cl)C4)ccc32)nn1
• InChI: InChI=1S/C21H19Cl2N5O4S/c1-24-19-4-5-20(26-25-19)27-7-6-13-8-16(2-3-18(13)27)28(12-21(29)30)33(31,32)17-10-14(22)9-15(23)11-17/h2-10,17H,11-12H2,1H3,(H,24,25)(H,29,30)
• InChIKey: AXQPFSYMNPDJMH-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.39
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid?

The IUPAC name of 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid (CID 70899186) is 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid.

What is the SMILES notation for 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid?

The canonical SMILES for 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid is CNc1ccc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)C4C=C(Cl)C=C(Cl)C4)ccc32)nn1.

What is the InChIKey of 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid?

The InChIKey is AXQPFSYMNPDJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4S/c1-24-19-4-5-20(26-25-19)27-7-6-13-8-16(2-3-18(13)27)28(12-21(29)30)33(31,32)17-10-14(22)9-15(23)11-17/h2-10,17H,11-12H2,1H3,(H,24,25)(H,29,30).

What are the key properties of 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid?

2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid has a molecular weight of 508.39 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid is sourced from PubChem (CID 70899186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).