N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride

C26H36ClF4N7O6S — CID 177052233

About N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride (PubChem CID 177052233) has the molecular formula C26H36ClF4N7O6S and a molecular weight of 686.13 g/mol. Its IUPAC name is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
• PubChem CID: 177052233
• Molecular Formula: C26H36ClF4N7O6S
• Molecular Weight: 686.13 g/mol
• Exact Mass: 685.21
• IUPAC Name: N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
• SMILES: CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)NCCOCCOCCOCCN)cc3F)ncc2C(F)(F)F)cn1.Cl
• InChI: InChI=1S/C26H35F4N7O6S.ClH/c1-25(2,38)17-37-16-18(14-33-37)23-20(26(28,29)30)15-32-24(36-23)35-22-4-3-19(13-21(22)27)44(39,40)34-6-8-42-10-12-43-11-9-41-7-5-31;/h3-4,13-16,34,38H,5-12,17,31H2,1-2H3,(H,32,35,36);1H
• InChIKey: LNLBCRIZNPWDPA-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 175.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.13
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride?

The IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride (CID 177052233) is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride.

What is the SMILES notation for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride?

The canonical SMILES for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride is CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)NCCOCCOCCOCCN)cc3F)ncc2C(F)(F)F)cn1.Cl.

What is the InChIKey of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride?

The InChIKey is LNLBCRIZNPWDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F4N7O6S.ClH/c1-25(2,38)17-37-16-18(14-33-37)23-20(26(28,29)30)15-32-24(36-23)35-22-4-3-19(13-21(22)27)44(39,40)34-6-8-42-10-12-43-11-9-41-7-5-31;/h3-4,13-16,34,38H,5-12,17,31H2,1-2H3,(H,32,35,36);1H.

What are the key properties of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride?

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride has a molecular weight of 686.13 g/mol, XLogP of 2.72, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 177052233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).