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

C21H12Cl2F3IN4O4S — CID 59276814

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(c1)c(I)cn2-c1cc(C(F)(F)F)cnn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H12Cl2F3IN4O4S/c22-12-4-13(23)6-15(5-12)36(34,35)31(10-20(32)33)14-1-2-18-16(7-14)17(27)9-30(18)19-3-11(8-28-29-19)21(24,25)26/h1-9H,10H2,(H,32,33)
InChIKeyDFGOEXOUKUVBAH-UHFFFAOYSA-N
MW671.22 g/mol
LogP5.63
Rot. Bonds6

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

2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid (PubChem CID 59276814) has the molecular formula C21H12Cl2F3IN4O4S and a molecular weight of 671.22 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
PubChem CID59276814
Molecular FormulaC21H12Cl2F3IN4O4S
Molecular Weight671.22 g/mol
Exact Mass669.90
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(c1)c(I)cn2-c1cc(C(F)(F)F)cnn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H12Cl2F3IN4O4S/c22-12-4-13(23)6-15(5-12)36(34,35)31(10-20(32)33)14-1-2-18-16(7-14)17(27)9-30(18)19-3-11(8-28-29-19)21(24,25)26/h1-9H,10H2,(H,32,33)
InChIKeyDFGOEXOUKUVBAH-UHFFFAOYSA-N
XLogP5.63
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.22
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid (CID 59276814) is 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid is O=C(O)CN(c1ccc2c(c1)c(I)cn2-c1cc(C(F)(F)F)cnn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
The InChIKey is DFGOEXOUKUVBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F3IN4O4S/c22-12-4-13(23)6-15(5-12)36(34,35)31(10-20(32)33)14-1-2-18-16(7-14)17(27)9-30(18)19-3-11(8-28-29-19)21(24,25)26/h1-9H,10H2,(H,32,33).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid has a molecular weight of 671.22 g/mol, XLogP of 5.63, 6 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-[3-iodo-1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid is sourced from PubChem (CID 59276814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).