2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate

C28H22Cl2F6N2O6S — CID 11262546

About 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate

2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate (PubChem CID 11262546) has the molecular formula C28H22Cl2F6N2O6S and a molecular weight of 699.45 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate
• PubChem CID: 11262546
• Molecular Formula: C28H22Cl2F6N2O6S
• Molecular Weight: 699.45 g/mol
• Exact Mass: 698.05
• IUPAC Name: 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccccc2[N+](=O)[O-])(c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C28H22Cl2F6N2O6S/c29-21-7-6-18(15-22(21)30)26(9-11-44-45(42,43)24-5-2-1-4-23(24)38(40)41)8-3-10-37(16-26)25(39)17-12-19(27(31,32)33)14-20(13-17)28(34,35)36/h1-2,4-7,12-15H,3,8-11,16H2
• InChIKey: JDHXRAPGVSUPJX-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 106.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.45
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate?

The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate (CID 11262546) is 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate.

What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate?

The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccccc2[N+](=O)[O-])(c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate?

The InChIKey is JDHXRAPGVSUPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F6N2O6S/c29-21-7-6-18(15-22(21)30)26(9-11-44-45(42,43)24-5-2-1-4-23(24)38(40)41)8-3-10-37(16-26)25(39)17-12-19(27(31,32)33)14-20(13-17)28(34,35)36/h1-2,4-7,12-15H,3,8-11,16H2.

What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate?

2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate has a molecular weight of 699.45 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate is sourced from PubChem (CID 11262546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).