N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide

C24H26F3N5O4S — CID 20714058

IUPACN-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H26F3N5O4S/c1-35-15-12-20-31-21-22(16-8-2-3-9-17(16)30-23(21)28)32(20)14-7-6-13-29-37(33,34)19-11-5-4-10-18(19)36-24(25,26)27/h2-5,8-11,29H,6-7,12-15H2,1H3,(H2,28,30)
InChIKeyVJFABMJFIQLAFR-UHFFFAOYSA-N
MW537.56 g/mol
LogP4.01
Rot. Bonds11

About N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 20714058) has the molecular formula C24H26F3N5O4S and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID20714058
Molecular FormulaC24H26F3N5O4S
Molecular Weight537.56 g/mol
Exact Mass537.17
IUPAC NameN-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H26F3N5O4S/c1-35-15-12-20-31-21-22(16-8-2-3-9-17(16)30-23(21)28)32(20)14-7-6-13-29-37(33,34)19-11-5-4-10-18(19)36-24(25,26)27/h2-5,8-11,29H,6-7,12-15H2,1H3,(H2,28,30)
InChIKeyVJFABMJFIQLAFR-UHFFFAOYSA-N
XLogP4.01
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 54.01
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-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]benzenesulfonamide;N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3,4-dimethoxybenzenesulfonamide
CID 158474542
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87579353
N-[4-(4-amino-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]-1-methoxymethanesulfonamide
CID 91001458
N-[4-[4-amino-2-(2-hydroxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-fluorobenzenesulfonamide
CID 11856928
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-cyanobenzenesulfonamide;N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]methanesulfinamide
CID 158753157
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen
CID 162183695
1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
CID 142033055
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]benzenesulfonamide;N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-5-bromo-2-methoxybenzenesulfonamide
CID 161181757
2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide
CID 68800168
N-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2,2-dimethylpropyl]benzenesulfonamide
CID 10096140
1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
CID 142033110
N-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]naphthalene-1-sulfonamide
CID 20713987

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 20714058) is N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is VJFABMJFIQLAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4S/c1-35-15-12-20-31-21-22(16-8-2-3-9-17(16)30-23(21)28)32(20)14-7-6-13-29-37(33,34)19-11-5-4-10-18(19)36-24(25,26)27/h2-5,8-11,29H,6-7,12-15H2,1H3,(H2,28,30).
What are the key properties of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 537.56 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 20714058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).