N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide

C39H44F3N5O7S — CID 170325016

About N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide

N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide (PubChem CID 170325016) has the molecular formula C39H44F3N5O7S and a molecular weight of 783.87 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide
• PubChem CID: 170325016
• Molecular Formula: C39H44F3N5O7S
• Molecular Weight: 783.87 g/mol
• Exact Mass: 783.29
• IUPAC Name: N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide
• SMILES: CCOc1ccc(C(=O)N2CCN(c3ccc(-c4ccccc4OCC)cc3CN(CCN)S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@H](CC)C2)c(C(F)(F)F)c1
• InChI: InChI=1S/C39H44F3N5O7S/c1-4-29-26-44(38(48)32-17-16-30(53-5-2)24-33(32)39(40,41)42)21-22-46(29)34-18-15-27(31-11-7-9-13-36(31)54-6-3)23-28(34)25-45(20-19-43)55(51,52)37-14-10-8-12-35(37)47(49)50/h7-18,23-24,29H,4-6,19-22,25-26,43H2,1-3H3/t29-/m1/s1
• InChIKey: LWLWMUYRPICZDZ-GDLZYMKVSA-N
• XLogP: 6.97
• TPSA: 148.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.87
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide (CID 170325016) is N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide?

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

What is the InChIKey of N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide?

The InChIKey is LWLWMUYRPICZDZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C39H44F3N5O7S/c1-4-29-26-44(38(48)32-17-16-30(53-5-2)24-33(32)39(40,41)42)21-22-46(29)34-18-15-27(31-11-7-9-13-36(31)54-6-3)23-28(34)25-45(20-19-43)55(51,52)37-14-10-8-12-35(37)47(49)50/h7-18,23-24,29H,4-6,19-22,25-26,43H2,1-3H3/t29-/m1/s1.

What are the key properties of N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide?

N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide has a molecular weight of 783.87 g/mol, XLogP of 6.97, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 170325016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).