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

C21H16Cl2N4O4S2 — CID 59276909

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid
SMILESCSc1ccc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C21H16Cl2N4O4S2/c1-32-20-5-4-19(24-25-20)26-7-6-13-8-16(2-3-18(13)26)27(12-21(28)29)33(30,31)17-10-14(22)9-15(23)11-17/h2-11H,12H2,1H3,(H,28,29)
InChIKeyQEVSALIRJMVKAK-UHFFFAOYSA-N
MW523.42 g/mol
LogP4.73
Rot. Bonds7

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

2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid (PubChem CID 59276909) has the molecular formula C21H16Cl2N4O4S2 and a molecular weight of 523.42 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid
PubChem CID59276909
Molecular FormulaC21H16Cl2N4O4S2
Molecular Weight523.42 g/mol
Exact Mass522.00
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid
SMILESCSc1ccc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C21H16Cl2N4O4S2/c1-32-20-5-4-19(24-25-20)26-7-6-13-8-16(2-3-18(13)26)27(12-21(28)29)33(30,31)17-10-14(22)9-15(23)11-17/h2-11H,12H2,1H3,(H,28,29)
InChIKeyQEVSALIRJMVKAK-UHFFFAOYSA-N
XLogP4.73
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid (CID 59276909) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid is CSc1ccc(-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-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid?
The InChIKey is QEVSALIRJMVKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O4S2/c1-32-20-5-4-19(24-25-20)26-7-6-13-8-16(2-3-18(13)26)27(12-21(28)29)33(30,31)17-10-14(22)9-15(23)11-17/h2-11H,12H2,1H3,(H,28,29).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfanylpyridazin-3-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-(6-methylsulfanylpyridazin-3-yl)indol-5-yl]amino]acetic acid is sourced from PubChem (CID 59276909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).