N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide

C25H31N5O5S2 — CID 20613699

IUPACN-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCOCCNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H31N5O5S2/c1-3-4-9-22-29-23-24(20-7-5-6-8-21(20)28-25(23)26)30(22)15-17-35-16-14-27-37(33,34)19-12-10-18(11-13-19)36(2,31)32/h5-8,10-13,27H,3-4,9,14-17H2,1-2H3,(H2,26,28)
InChIKeySCAFECFQJIANQB-UHFFFAOYSA-N
MW545.69 g/mol
LogP2.91
Rot. Bonds12

About N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide

N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 20613699) has the molecular formula C25H31N5O5S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID20613699
Molecular FormulaC25H31N5O5S2
Molecular Weight545.69 g/mol
Exact Mass545.18
IUPAC NameN-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCOCCNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H31N5O5S2/c1-3-4-9-22-29-23-24(20-7-5-6-8-21(20)28-25(23)26)30(22)15-17-35-16-14-27-37(33,34)19-12-10-18(11-13-19)36(2,31)32/h5-8,10-13,27H,3-4,9,14-17H2,1-2H3,(H2,26,28)
InChIKeySCAFECFQJIANQB-UHFFFAOYSA-N
XLogP2.91
TPSA146.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]benzamide
CID 20608822
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]benzamide;ethane
CID 142145306
N-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]naphthalene-1-sulfonamide
CID 20713987
3-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]propane-1-sulfinate
CID 139451645
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]naphthalene-1-carboxamide
CID 20608821
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-2-phenylmethoxyacetamide
CID 20608837
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
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]methanesulfonamide
CID 160694543
2-butyl-1-[4-(ethylaminooxy)butyl]imidazo[4,5-c]quinolin-4-amine;ethane
CID 143008375
2-butyl-1-[2-[2-(methylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-4-amine;ethane;formaldehyde;2-methylthiophene
CID 142145797
N-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-N-methylmethanesulfonamide
CID 70976292
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide (CID 20613699) is N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCOCCNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is SCAFECFQJIANQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S2/c1-3-4-9-22-29-23-24(20-7-5-6-8-21(20)28-25(23)26)30(22)15-17-35-16-14-27-37(33,34)19-12-10-18(11-13-19)36(2,31)32/h5-8,10-13,27H,3-4,9,14-17H2,1-2H3,(H2,26,28).
What are the key properties of N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide?
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 545.69 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 20613699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).