N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C21H20F3N5O4S — CID 20613683

IUPACN-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESNc1nc2ccccc2c2c1ncn2CCOCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5O4S/c22-21(23,24)33-14-5-7-15(8-6-14)34(30,31)27-9-11-32-12-10-29-13-26-18-19(29)16-3-1-2-4-17(16)28-20(18)25/h1-8,13,27H,9-12H2,(H2,25,28)
InChIKeyIEOZHESOMHRSRT-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.06
Rot. Bonds9

About N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 20613683) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID20613683
Molecular FormulaC21H20F3N5O4S
Molecular Weight495.48 g/mol
Exact Mass495.12
IUPAC NameN-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESNc1nc2ccccc2c2c1ncn2CCOCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5O4S/c22-21(23,24)33-14-5-7-15(8-6-14)34(30,31)27-9-11-32-12-10-29-13-26-18-19(29)16-3-1-2-4-17(16)28-20(18)25/h1-8,13,27H,9-12H2,(H2,25,28)
InChIKeyIEOZHESOMHRSRT-UHFFFAOYSA-N
XLogP3.06
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]naphthalene-2-sulfonamide
CID 20613684
N-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 23433877
N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-2-phenylacetamide
CID 20608816
(2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate
CID 87940857
N-[8-(4-aminoimidazo[4,5-c]quinolin-1-yl)octyl]methanesulfonamide
CID 10362916
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide
CID 20613699
1-(3-aminopropyl)imidazo[4,5-c]quinolin-4-amine
CID 18783973
N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-2-phenoxypropanamide
CID 23512668
1-[2-methyl-2-(2-methylsulfonylethoxy)propyl]imidazo[4,5-c]quinolin-4-amine
CID 58917318
4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid
CID 18760168
1-hexadecylimidazo[4,5-c]quinolin-4-amine
CID 11418374
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 20714058

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 20613683) is N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide is Nc1nc2ccccc2c2c1ncn2CCOCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is IEOZHESOMHRSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S/c22-21(23,24)33-14-5-7-15(8-6-14)34(30,31)27-9-11-32-12-10-29-13-26-18-19(29)16-3-1-2-4-17(16)28-20(18)25/h1-8,13,27H,9-12H2,(H2,25,28).
What are the key properties of N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 495.48 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 20613683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).