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

C28H22Cl2F6N2O6S — CID 11787339

IUPAC2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-nitrobenzenesulfonate
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H22Cl2F6N2O6S/c29-23-7-2-18(15-24(23)30)26(9-11-44-45(42,43)22-5-3-21(4-6-22)38(40)41)8-1-10-37(16-26)25(39)17-12-19(27(31,32)33)14-20(13-17)28(34,35)36/h2-7,12-15H,1,8-11,16H2
InChIKeyPGEAWSLVKKUFPW-UHFFFAOYSA-N
MW699.45 g/mol
LogP7.91
Rot. Bonds8

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

2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-nitrobenzenesulfonate (PubChem CID 11787339) 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 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-nitrobenzenesulfonate
PubChem CID11787339
Molecular FormulaC28H22Cl2F6N2O6S
Molecular Weight699.45 g/mol
Exact Mass698.05
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-nitrobenzenesulfonate
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H22Cl2F6N2O6S/c29-23-7-2-18(15-24(23)30)26(9-11-44-45(42,43)22-5-3-21(4-6-22)38(40)41)8-1-10-37(16-26)25(39)17-12-19(27(31,32)33)14-20(13-17)28(34,35)36/h2-7,12-15H,1,8-11,16H2
InChIKeyPGEAWSLVKKUFPW-UHFFFAOYSA-N
XLogP7.91
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.45
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-nitrobenzenesulfonate?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-nitrobenzenesulfonate (CID 11787339) is 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-nitrobenzenesulfonate.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-nitrobenzenesulfonate?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-nitrobenzenesulfonate is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)(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 4-nitrobenzenesulfonate?
The InChIKey is PGEAWSLVKKUFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F6N2O6S/c29-23-7-2-18(15-24(23)30)26(9-11-44-45(42,43)22-5-3-21(4-6-22)38(40)41)8-1-10-37(16-26)25(39)17-12-19(27(31,32)33)14-20(13-17)28(34,35)36/h2-7,12-15H,1,8-11,16H2.
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-nitrobenzenesulfonate?
2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-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 4-nitrobenzenesulfonate is sourced from PubChem (CID 11787339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).