2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine

C20H17F6N5O4S — CID 175909588

IUPAC2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine
SMILESNC(N)=NCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16F3N5O2S.C2HF3O2/c19-18(20,21)12-5-8-14(9-6-12)29(27,28)26-15-3-1-2-11-4-7-13(25-16(11)15)10-24-17(22)23;3-2(4,5)1(6)7/h1-9,26H,10H2,(H4,22,23,24);(H,6,7)
InChIKeyBFNKVVYWVDBHQM-UHFFFAOYSA-N
MW537.44 g/mol
LogP3.46
Rot. Bonds5

About 2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine

2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine (PubChem CID 175909588) has the molecular formula C20H17F6N5O4S and a molecular weight of 537.44 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine
PubChem CID175909588
Molecular FormulaC20H17F6N5O4S
Molecular Weight537.44 g/mol
Exact Mass537.09
IUPAC Name2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine
SMILESNC(N)=NCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16F3N5O2S.C2HF3O2/c19-18(20,21)12-5-8-14(9-6-12)29(27,28)26-15-3-1-2-11-4-7-13(25-16(11)15)10-24-17(22)23;3-2(4,5)1(6)7/h1-9,26H,10H2,(H4,22,23,24);(H,6,7)
InChIKeyBFNKVVYWVDBHQM-UHFFFAOYSA-N
XLogP3.46
TPSA160.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylquinolin-8-yl)benzenesulfonamide
CID 2848041
1-(2-Methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid
CID 44529648
Cambridge id 5175151
CID 739451
N-(quinolin-8-yl)-4-(trifluoromethyl)benzene-1-sulfonamide
CID 8823713
3-fluoro-N-(2-methylquinolin-8-yl)benzenesulfonamide
CID 166178750
2,2,2-Trifluoro-N-[2-(quinolin-8-ylsulfamoyl)-5-trifluoromethyl-phenyl]-acetamide
CID 86669763
N-(6-fluoroquinolin-8-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 134143162
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide
CID 25160934
2-[[8-[[4-(Trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol
CID 142609932
CID 142609933
CID 142609933
N-[2-[(dimethylamino)methyl]quinolin-8-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 142609934
tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate
CID 142609935

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine?
The IUPAC name of 2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine (CID 175909588) is 2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine is NC(N)=NCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine?
The InChIKey is BFNKVVYWVDBHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S.C2HF3O2/c19-18(20,21)12-5-8-14(9-6-12)29(27,28)26-15-3-1-2-11-4-7-13(25-16(11)15)10-24-17(22)23;3-2(4,5)1(6)7/h1-9,26H,10H2,(H4,22,23,24);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine?
2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine has a molecular weight of 537.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine is sourced from PubChem (CID 175909588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).