N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide

C56H70F3N7O15S2 — CID 170325267

About N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide

N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide (PubChem CID 170325267) has the molecular formula C56H70F3N7O15S2 and a molecular weight of 1202.34 g/mol. Its IUPAC name is N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
• PubChem CID: 170325267
• Molecular Formula: C56H70F3N7O15S2
• Molecular Weight: 1202.34 g/mol
• Exact Mass: 1201.43
• IUPAC Name: N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
• SMILES: CCOc1ccc(C(=O)N2CCN(c3ccc(-c4ccccc4OCC)cc3CN(CCN(CCCOCCOCCOCCOCCN)S(=O)(=O)c3ccccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@H](CC)C2)c(C(F)(F)F)c1
• InChI: InChI=1S/C56H70F3N7O15S2/c1-4-44-41-61(55(67)47-22-21-45(80-5-2)39-48(47)56(57,58)59)26-29-64(44)49-23-20-42(46-14-7-10-17-52(46)81-6-3)38-43(49)40-63(83(74,75)54-19-12-9-16-51(54)66(70)71)28-27-62(82(72,73)53-18-11-8-15-50(53)65(68)69)25-13-30-76-32-34-78-36-37-79-35-33-77-31-24-60/h7-12,14-23,38-39,44H,4-6,13,24-37,40-41,60H2,1-3H3/t44-/m1/s1
• InChIKey: QKBJBBMEPYDLPR-USYZEHPZSA-N
• XLogP: 8.02
• TPSA: 265.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.34
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide (CID 170325267) is N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide is CCOc1ccc(C(=O)N2CCN(c3ccc(-c4ccccc4OCC)cc3CN(CCN(CCCOCCOCCOCCOCCN)S(=O)(=O)c3ccccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@H](CC)C2)c(C(F)(F)F)c1.

What is the InChIKey of N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide?

The InChIKey is QKBJBBMEPYDLPR-USYZEHPZSA-N. The full InChI is InChI=1S/C56H70F3N7O15S2/c1-4-44-41-61(55(67)47-22-21-45(80-5-2)39-48(47)56(57,58)59)26-29-64(44)49-23-20-42(46-14-7-10-17-52(46)81-6-3)38-43(49)40-63(83(74,75)54-19-12-9-16-51(54)66(70)71)28-27-62(82(72,73)53-18-11-8-15-50(53)65(68)69)25-13-30-76-32-34-78-36-37-79-35-33-77-31-24-60/h7-12,14-23,38-39,44H,4-6,13,24-37,40-41,60H2,1-3H3/t44-/m1/s1.

What are the key properties of N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide?

N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 1202.34 g/mol, XLogP of 8.02, 34 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 170325267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).