benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine

C26H19F3N4O3S — CID 11606126

IUPACbenzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine
SMILESFC(F)(F)c1ccc(Nc2cc(-c3cccc4cccnc34)cnn2)cc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C20H13F3N4.C6H6O3S/c21-20(22,23)15-6-8-16(9-7-15)26-18-11-14(12-25-27-18)17-5-1-3-13-4-2-10-24-19(13)17;7-10(8,9)6-4-2-1-3-5-6/h1-12H,(H,26,27);1-5H,(H,7,8,9)
InChIKeyCOVPBSLEMVXDAQ-UHFFFAOYSA-N
MW524.52 g/mol
LogP6.39
Rot. Bonds4

About benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine

benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine (PubChem CID 11606126) has the molecular formula C26H19F3N4O3S and a molecular weight of 524.52 g/mol. Its IUPAC name is benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine.

Molecular Properties

Compound Namebenzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine
PubChem CID11606126
Molecular FormulaC26H19F3N4O3S
Molecular Weight524.52 g/mol
Exact Mass524.11
IUPAC Namebenzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine
SMILESFC(F)(F)c1ccc(Nc2cc(-c3cccc4cccnc34)cnn2)cc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C20H13F3N4.C6H6O3S/c21-20(22,23)15-6-8-16(9-7-15)26-18-11-14(12-25-27-18)17-5-1-3-13-4-2-10-24-19(13)17;7-10(8,9)6-4-2-1-3-5-6/h1-12H,(H,26,27);1-5H,(H,7,8,9)
InChIKeyCOVPBSLEMVXDAQ-UHFFFAOYSA-N
XLogP6.39
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 11592395
benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 11577772
benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 11570451
4-N-quinolin-8-yl-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112866611
8-[2-methyl-4-(trifluoromethyl)phenyl]quinoline
CID 126516375
N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 122354626
3-(cyclopropylsulfamoyl)-5-quinolin-8-ylbenzoic acid
CID 56881302
2-anilino-N-quinolin-8-yl-5-(trifluoromethyl)benzamide
CID 134849172
(2-quinolin-8-ylphenyl) trifluoromethanesulfonate
CID 87290128
benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 171931720
benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 11620841
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate
CID 59060346

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine?
The IUPAC name of benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine (CID 11606126) is benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine.
What is the SMILES notation for benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine?
The canonical SMILES for benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine is FC(F)(F)c1ccc(Nc2cc(-c3cccc4cccnc34)cnn2)cc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine?
The InChIKey is COVPBSLEMVXDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4.C6H6O3S/c21-20(22,23)15-6-8-16(9-7-15)26-18-11-14(12-25-27-18)17-5-1-3-13-4-2-10-24-19(13)17;7-10(8,9)6-4-2-1-3-5-6/h1-12H,(H,26,27);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine?
benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine has a molecular weight of 524.52 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;5-quinolin-8-yl-N-[4-(trifluoromethyl)phenyl]pyridazin-3-amine is sourced from PubChem (CID 11606126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).