N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide

C26H31ClF3N5O3S — CID 10054063

About N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 10054063) has the molecular formula C26H31ClF3N5O3S and a molecular weight of 586.08 g/mol. Its IUPAC name is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 10054063
• Molecular Formula: C26H31ClF3N5O3S
• Molecular Weight: 586.08 g/mol
• Exact Mass: 585.18
• IUPAC Name: N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide
• SMILES: O=S(=O)(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C26H31ClF3N5O3S/c27-20-3-8-23-24(9-12-32-25(23)19-20)31-10-1-13-34-15-17-35(18-16-34)14-2-11-33-39(36,37)22-6-4-21(5-7-22)38-26(28,29)30/h3-9,12,19,33H,1-2,10-11,13-18H2,(H,31,32)
• InChIKey: WENMUHCQGMDBRN-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.08
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide?

The IUPAC name of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 10054063) is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide.

What is the SMILES notation for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide?

The canonical SMILES for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is WENMUHCQGMDBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N5O3S/c27-20-3-8-23-24(9-12-32-25(23)19-20)31-10-1-13-34-15-17-35(18-16-34)14-2-11-33-39(36,37)22-6-4-21(5-7-22)38-26(28,29)30/h3-9,12,19,33H,1-2,10-11,13-18H2,(H,31,32).

What are the key properties of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide?

N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 586.08 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 10054063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).