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

C42H51N11O5S2 — CID 158753157

About 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

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 (PubChem CID 158753157) has the molecular formula C42H51N11O5S2 and a molecular weight of 854.08 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158753157
• Molecular Formula: C42H51N11O5S2
• Molecular Weight: 854.08 g/mol
• Exact Mass: 853.35
• IUPAC Name: 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
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)c1cccc(C#N)c1.COCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)=O
• InChI: InChI=1S/C24H26N6O3S.C18H25N5O2S/c1-33-14-11-21-29-22-23(19-9-2-3-10-20(19)28-24(22)26)30(21)13-5-4-12-27-34(31,32)18-8-6-7-17(15-18)16-25;1-25-12-9-15-22-16-17(23(15)11-6-5-10-20-26(2)24)13-7-3-4-8-14(13)21-18(16)19/h2-3,6-10,15,27H,4-5,11-14H2,1H3,(H2,26,28);3-4,7-8,20H,5-6,9-12H2,1-2H3,(H2,19,21)
• InChIKey: INSSRKZWVJPPLP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 230.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.08
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)c1cccc(C#N)c1.COCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)=O.

What is the InChIKey of 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?

The InChIKey is INSSRKZWVJPPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S.C18H25N5O2S/c1-33-14-11-21-29-22-23(19-9-2-3-10-20(19)28-24(22)26)30(21)13-5-4-12-27-34(31,32)18-8-6-7-17(15-18)16-25;1-25-12-9-15-22-16-17(23(15)11-6-5-10-20-26(2)24)13-7-3-4-8-14(13)21-18(16)19/h2-3,6-10,15,27H,4-5,11-14H2,1H3,(H2,26,28);3-4,7-8,20H,5-6,9-12H2,1-2H3,(H2,19,21).

What are the key properties of 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?

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 has a molecular weight of 854.08 g/mol, XLogP of 5.00, 19 rotatable bonds, 4 hydrogen bond donors, and 14 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]-3-cyanobenzenesulfonamide;N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]methanesulfinamide is sourced from PubChem (CID 158753157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).