N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide

C27H23Cl2N5O2S2 — CID 42747088

About N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide

N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide (PubChem CID 42747088) has the molecular formula C27H23Cl2N5O2S2 and a molecular weight of 584.55 g/mol. Its IUPAC name is N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide
• PubChem CID: 42747088
• Molecular Formula: C27H23Cl2N5O2S2
• Molecular Weight: 584.55 g/mol
• Exact Mass: 583.07
• IUPAC Name: N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide
• SMILES: Cc1cccc(CSc2nnc(C(C)NS(=O)(=O)c3cccc4cccnc34)n2-c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C27H23Cl2N5O2S2/c1-17-6-3-7-19(14-17)16-37-27-32-31-26(34(27)23-12-11-21(28)15-22(23)29)18(2)33-38(35,36)24-10-4-8-20-9-5-13-30-25(20)24/h3-15,18,33H,16H2,1-2H3
• InChIKey: TVPDSHHARRXGIJ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide?

The IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide (CID 42747088) is N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide is Cc1cccc(CSc2nnc(C(C)NS(=O)(=O)c3cccc4cccnc34)n2-c2ccc(Cl)cc2Cl)c1.

What is the InChIKey of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide?

The InChIKey is TVPDSHHARRXGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O2S2/c1-17-6-3-7-19(14-17)16-37-27-32-31-26(34(27)23-12-11-21(28)15-22(23)29)18(2)33-38(35,36)24-10-4-8-20-9-5-13-30-25(20)24/h3-15,18,33H,16H2,1-2H3.

What are the key properties of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide?

N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide has a molecular weight of 584.55 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide is sourced from PubChem (CID 42747088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).