6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide

C19H25BrN4O3S — CID 68817958

IUPAC6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide
SMILESCCOCc1nc2cnc3cc(Br)ccc3c2n1CCCCC(C)S(N)(=O)=O
InChIInChI=1S/C19H25BrN4O3S/c1-3-27-12-18-23-17-11-22-16-10-14(20)7-8-15(16)19(17)24(18)9-5-4-6-13(2)28(21,25)26/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H2,21,25,26)
InChIKeyAIIYXYGEWRNBQD-UHFFFAOYSA-N
MW469.41 g/mol
LogP3.73
Rot. Bonds9

About 6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide

6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide (PubChem CID 68817958) has the molecular formula C19H25BrN4O3S and a molecular weight of 469.41 g/mol. Its IUPAC name is 6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide.

Molecular Properties

Compound Name6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide
PubChem CID68817958
Molecular FormulaC19H25BrN4O3S
Molecular Weight469.41 g/mol
Exact Mass468.08
IUPAC Name6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide
SMILESCCOCc1nc2cnc3cc(Br)ccc3c2n1CCCCC(C)S(N)(=O)=O
InChIInChI=1S/C19H25BrN4O3S/c1-3-27-12-18-23-17-11-22-16-10-14(20)7-8-15(16)19(17)24(18)9-5-4-6-13(2)28(21,25)26/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H2,21,25,26)
InChIKeyAIIYXYGEWRNBQD-UHFFFAOYSA-N
XLogP3.73
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide?
The IUPAC name of 6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide (CID 68817958) is 6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide.
What is the SMILES notation for 6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide?
The canonical SMILES for 6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide is CCOCc1nc2cnc3cc(Br)ccc3c2n1CCCCC(C)S(N)(=O)=O.
What is the InChIKey of 6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide?
The InChIKey is AIIYXYGEWRNBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O3S/c1-3-27-12-18-23-17-11-22-16-10-14(20)7-8-15(16)19(17)24(18)9-5-4-6-13(2)28(21,25)26/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H2,21,25,26).
What are the key properties of 6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide?
6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide has a molecular weight of 469.41 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexane-2-sulfonamide is sourced from PubChem (CID 68817958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).