2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine

C18H15F3N6O4S — CID 142609933

IUPAC2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine
SMILESN/C(=N\[N+](=O)[O-])NCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C18H15F3N6O4S/c19-18(20,21)12-5-8-14(9-6-12)32(30,31)26-15-3-1-2-11-4-7-13(24-16(11)15)10-23-17(22)25-27(28)29/h1-9,26H,10H2,(H3,22,23,25)
InChIKeyKPJOHJUEGJXGHN-UHFFFAOYSA-N
MW468.42 g/mol
LogP2.65
Rot. Bonds6

About 2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine

2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine (PubChem CID 142609933) has the molecular formula C18H15F3N6O4S and a molecular weight of 468.42 g/mol. Its IUPAC name is 2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine
PubChem CID142609933
Molecular FormulaC18H15F3N6O4S
Molecular Weight468.42 g/mol
Exact Mass468.08
IUPAC Name2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine
SMILESN/C(=N\[N+](=O)[O-])NCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C18H15F3N6O4S/c19-18(20,21)12-5-8-14(9-6-12)32(30,31)26-15-3-1-2-11-4-7-13(24-16(11)15)10-23-17(22)25-27(28)29/h1-9,26H,10H2,(H3,22,23,25)
InChIKeyKPJOHJUEGJXGHN-UHFFFAOYSA-N
XLogP2.65
TPSA152.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine
CID 155381041
N-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]acetamide
CID 142610126
N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 155381156
N-[2-[(2-methoxyethylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 148662887
2,2,2-trifluoro-N-methyl-N-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]acetyl]acetamide
CID 155646643
3-[[2-(methylaminomethyl)quinolin-8-yl]sulfamoyl]benzamide
CID 155381106
3-amino-N-[2-(methylaminomethyl)quinolin-8-yl]benzenesulfonamide
CID 155380991
2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine
CID 142609996
2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol
CID 142610111
2,2,2-tris[2-(quinolin-8-ylsulfamoyl)-5-(trifluoromethyl)phenyl]acetamide
CID 150376480
N-[2-[(dimethylamino)methyl]quinolin-8-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 155381016
N-(2-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 22185560

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine?
The IUPAC name of 2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine (CID 142609933) is 2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine.
What is the SMILES notation for 2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine?
The canonical SMILES for 2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine is N/C(=N\[N+](=O)[O-])NCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine?
The InChIKey is KPJOHJUEGJXGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O4S/c19-18(20,21)12-5-8-14(9-6-12)32(30,31)26-15-3-1-2-11-4-7-13(24-16(11)15)10-23-17(22)25-27(28)29/h1-9,26H,10H2,(H3,22,23,25).
What are the key properties of 2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine?
2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine has a molecular weight of 468.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine is sourced from PubChem (CID 142609933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).