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

C27H20Cl2F6N2O7S — CID 11308536

IUPAC2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@](CCOS(=O)(=O)c2ccccc2[N+](=O)[O-])(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H20Cl2F6N2O7S/c28-20-6-5-17(14-21(20)29)25(7-9-44-45(41,42)23-4-2-1-3-22(23)37(39)40)15-36(8-10-43-25)24(38)16-11-18(26(30,31)32)13-19(12-16)27(33,34)35/h1-6,11-14H,7-10,15H2/t25-/m0/s1
InChIKeyUHBYBMFAHGGBEP-VWLOTQADSA-N
MW701.43 g/mol
LogP7.10
Rot. Bonds8

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

2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate (PubChem CID 11308536) has the molecular formula C27H20Cl2F6N2O7S and a molecular weight of 701.43 g/mol. Its IUPAC name is 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate
PubChem CID11308536
Molecular FormulaC27H20Cl2F6N2O7S
Molecular Weight701.43 g/mol
Exact Mass700.03
IUPAC Name2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@](CCOS(=O)(=O)c2ccccc2[N+](=O)[O-])(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H20Cl2F6N2O7S/c28-20-6-5-17(14-21(20)29)25(7-9-44-45(41,42)23-4-2-1-3-22(23)37(39)40)15-36(8-10-43-25)24(38)16-11-18(26(30,31)32)13-19(12-16)27(33,34)35/h1-6,11-14H,7-10,15H2/t25-/m0/s1
InChIKeyUHBYBMFAHGGBEP-VWLOTQADSA-N
XLogP7.10
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.43
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-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-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate?
The IUPAC name of 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate (CID 11308536) is 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate.
What is the SMILES notation for 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate?
The canonical SMILES for 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@](CCOS(=O)(=O)c2ccccc2[N+](=O)[O-])(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate?
The InChIKey is UHBYBMFAHGGBEP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H20Cl2F6N2O7S/c28-20-6-5-17(14-21(20)29)25(7-9-44-45(41,42)23-4-2-1-3-22(23)37(39)40)15-36(8-10-43-25)24(38)16-11-18(26(30,31)32)13-19(12-16)27(33,34)35/h1-6,11-14H,7-10,15H2/t25-/m0/s1.
What are the key properties of 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate?
2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate has a molecular weight of 701.43 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate is sourced from PubChem (CID 11308536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).