6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C42H47BrN4O6S — CID 66988130

About 6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 66988130) has the molecular formula C42H47BrN4O6S and a molecular weight of 815.83 g/mol. Its IUPAC name is 6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 66988130
• Molecular Formula: C42H47BrN4O6S
• Molecular Weight: 815.83 g/mol
• Exact Mass: 814.24
• IUPAC Name: 6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)c5ccc(CCCCOCCCCCCBr)cc5)c4)cc23)c1
• InChI: InChI=1S/C42H47BrN4O6S/c1-29-24-36(27-37-39(29)45-28-38(41(44)48)40(37)46-32-14-11-15-34(26-32)52-3)54(50,51)35-16-10-13-31(25-35)42(49)47(2)33-19-17-30(18-20-33)12-6-9-23-53-22-8-5-4-7-21-43/h10-11,13-20,24-28H,4-9,12,21-23H2,1-3H3,(H2,44,48)(H,45,46)
• InChIKey: CKFSVIBKDMFPOR-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 140.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.83
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 66988130) is 6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

What is the SMILES notation for 6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The canonical SMILES for 6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)c5ccc(CCCCOCCCCCCBr)cc5)c4)cc23)c1.

What is the InChIKey of 6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The InChIKey is CKFSVIBKDMFPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47BrN4O6S/c1-29-24-36(27-37-39(29)45-28-38(41(44)48)40(37)46-32-14-11-15-34(26-32)52-3)54(50,51)35-16-10-13-31(25-35)42(49)47(2)33-19-17-30(18-20-33)12-6-9-23-53-22-8-5-4-7-21-43/h10-11,13-20,24-28H,4-9,12,21-23H2,1-3H3,(H2,44,48)(H,45,46).

What are the key properties of 6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 815.83 g/mol, XLogP of 8.80, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 66988130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).