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

C23H20Cl2N4O4S — CID 68586821

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid
SMILESCCC(C(=O)O)N(c1ccc2c(ccn2-c2ccc(C)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H20Cl2N4O4S/c1-3-20(23(30)31)29(34(32,33)19-12-16(24)11-17(25)13-19)18-5-6-21-15(10-18)8-9-28(21)22-7-4-14(2)26-27-22/h4-13,20H,3H2,1-2H3,(H,30,31)
InChIKeySJESAFFPAUGAJO-UHFFFAOYSA-N
MW519.41 g/mol
LogP5.09
Rot. Bonds7

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

2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid (PubChem CID 68586821) has the molecular formula C23H20Cl2N4O4S and a molecular weight of 519.41 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid
PubChem CID68586821
Molecular FormulaC23H20Cl2N4O4S
Molecular Weight519.41 g/mol
Exact Mass518.06
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid
SMILESCCC(C(=O)O)N(c1ccc2c(ccn2-c2ccc(C)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H20Cl2N4O4S/c1-3-20(23(30)31)29(34(32,33)19-12-16(24)11-17(25)13-19)18-5-6-21-15(10-18)8-9-28(21)22-7-4-14(2)26-27-22/h4-13,20H,3H2,1-2H3,(H,30,31)
InChIKeySJESAFFPAUGAJO-UHFFFAOYSA-N
XLogP5.09
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid (CID 68586821) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid is CCC(C(=O)O)N(c1ccc2c(ccn2-c2ccc(C)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid?
The InChIKey is SJESAFFPAUGAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4S/c1-3-20(23(30)31)29(34(32,33)19-12-16(24)11-17(25)13-19)18-5-6-21-15(10-18)8-9-28(21)22-7-4-14(2)26-27-22/h4-13,20H,3H2,1-2H3,(H,30,31).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid has a molecular weight of 519.41 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid is sourced from PubChem (CID 68586821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).