2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid

C21H16Cl2N4O4S2 — CID 59277010

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid (PubChem CID 59277010) has the molecular formula C21H16Cl2N4O4S2 and a molecular weight of 523.42 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid
• PubChem CID: 59277010
• Molecular Formula: C21H16Cl2N4O4S2
• Molecular Weight: 523.42 g/mol
• Exact Mass: 522.00
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid
• SMILES: CSc1cnc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1
• InChI: InChI=1S/C21H16Cl2N4O4S2/c1-32-20-11-24-19(10-25-20)26-5-4-13-6-16(2-3-18(13)26)27(12-21(28)29)33(30,31)17-8-14(22)7-15(23)9-17/h2-11H,12H2,1H3,(H,28,29)
• InChIKey: CERRGTLMWYIWKL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid (CID 59277010) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid.

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

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid is CSc1cnc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1.

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

The InChIKey is CERRGTLMWYIWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O4S2/c1-32-20-11-24-19(10-25-20)26-5-4-13-6-16(2-3-18(13)26)27(12-21(28)29)33(30,31)17-8-14(22)7-15(23)9-17/h2-11H,12H2,1H3,(H,28,29).

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

2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid has a molecular weight of 523.42 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-methylsulfanylpyrazin-2-yl)indol-5-yl]amino]acetic acid is sourced from PubChem (CID 59277010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).