4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide

C31H28F3N7O4S — CID 150897432

About 4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide

4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide (PubChem CID 150897432) has the molecular formula C31H28F3N7O4S and a molecular weight of 651.67 g/mol. Its IUPAC name is 4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide
• PubChem CID: 150897432
• Molecular Formula: C31H28F3N7O4S
• Molecular Weight: 651.67 g/mol
• Exact Mass: 651.19
• IUPAC Name: 4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide
• SMILES: Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4cnc[nH]4)CC3)cc2OC(F)(F)F)c(-c2cccc3cccnc23)c1
• InChI: InChI=1S/C31H28F3N7O4S/c32-31(33,34)45-27-15-21(30(42)41-13-11-40(12-14-41)18-23-17-36-19-38-23)6-8-26(27)39-46(43,44)28-9-7-22(35)16-25(28)24-5-1-3-20-4-2-10-37-29(20)24/h1-10,15-17,19,39H,11-14,18,35H2,(H,36,38)
• InChIKey: KZGZAMKOXQAQPA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 146.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.67
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide?

The IUPAC name of 4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide (CID 150897432) is 4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide.

What is the SMILES notation for 4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide?

The canonical SMILES for 4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide is Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4cnc[nH]4)CC3)cc2OC(F)(F)F)c(-c2cccc3cccnc23)c1.

What is the InChIKey of 4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide?

The InChIKey is KZGZAMKOXQAQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O4S/c32-31(33,34)45-27-15-21(30(42)41-13-11-40(12-14-41)18-23-17-36-19-38-23)6-8-26(27)39-46(43,44)28-9-7-22(35)16-25(28)24-5-1-3-20-4-2-10-37-29(20)24/h1-10,15-17,19,39H,11-14,18,35H2,(H,36,38).

What are the key properties of 4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide?

4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide has a molecular weight of 651.67 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide is sourced from PubChem (CID 150897432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).