2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine

C20H21F3N6O2S — CID 155381041

IUPAC2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine
SMILESNC(N)=NCCNCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C20H21F3N6O2S/c21-20(22,23)14-5-8-16(9-6-14)32(30,31)29-17-3-1-2-13-4-7-15(28-18(13)17)12-26-10-11-27-19(24)25/h1-9,26,29H,10-12H2,(H4,24,25,27)
InChIKeyPGVNXVBPWVVKIW-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.42
Rot. Bonds8

About 2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine

2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine (PubChem CID 155381041) has the molecular formula C20H21F3N6O2S and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine
PubChem CID155381041
Molecular FormulaC20H21F3N6O2S
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC Name2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine
SMILESNC(N)=NCCNCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C20H21F3N6O2S/c21-20(22,23)14-5-8-16(9-6-14)32(30,31)29-17-3-1-2-13-4-7-15(28-18(13)17)12-26-10-11-27-19(24)25/h1-9,26,29H,10-12H2,(H4,24,25,27)
InChIKeyPGVNXVBPWVVKIW-UHFFFAOYSA-N
XLogP2.42
TPSA135.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]acetamide
CID 142610126
N-[2-[(2-methoxyethylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 148662887
2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine
CID 142609933
2,2,2-trifluoro-N-methyl-N-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]acetyl]acetamide
CID 155646643
N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 155381156
2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine
CID 142609996
3-[[2-(methylaminomethyl)quinolin-8-yl]sulfamoyl]benzamide
CID 155381106
3-amino-N-[2-(methylaminomethyl)quinolin-8-yl]benzenesulfonamide
CID 155380991
2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine
CID 142609945
2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol
CID 142610111
N-(2-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 22185560
N-[2-[(dimethylamino)methyl]quinolin-8-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 155381016

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine?
The IUPAC name of 2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine (CID 155381041) is 2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine is NC(N)=NCCNCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine?
The InChIKey is PGVNXVBPWVVKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2S/c21-20(22,23)14-5-8-16(9-6-14)32(30,31)29-17-3-1-2-13-4-7-15(28-18(13)17)12-26-10-11-27-19(24)25/h1-9,26,29H,10-12H2,(H4,24,25,27).
What are the key properties of 2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine?
2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine has a molecular weight of 466.49 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine is sourced from PubChem (CID 155381041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).