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

C28H22Cl2F6N2O7S — CID 11491023

IUPAC2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate
SMILESO=C(Cc1cc(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/C28H22Cl2F6N2O7S/c29-21-6-5-18(15-22(21)30)26(7-9-45-46(42,43)24-4-2-1-3-23(24)38(40)41)16-37(8-10-44-26)25(39)13-17-11-19(27(31,32)33)14-20(12-17)28(34,35)36/h1-6,11-12,14-15H,7-10,13,16H2/t26-/m0/s1
InChIKeyQZYLHIAEIJHLPZ-SANMLTNESA-N
MW715.45 g/mol
LogP7.03
Rot. Bonds9

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

2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate (PubChem CID 11491023) has the molecular formula C28H22Cl2F6N2O7S and a molecular weight of 715.45 g/mol. Its IUPAC name is 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate
PubChem CID11491023
Molecular FormulaC28H22Cl2F6N2O7S
Molecular Weight715.45 g/mol
Exact Mass714.04
IUPAC Name2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate
SMILESO=C(Cc1cc(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/C28H22Cl2F6N2O7S/c29-21-6-5-18(15-22(21)30)26(7-9-45-46(42,43)24-4-2-1-3-23(24)38(40)41)16-37(8-10-44-26)25(39)13-17-11-19(27(31,32)33)14-20(12-17)28(34,35)36/h1-6,11-12,14-15H,7-10,13,16H2/t26-/m0/s1
InChIKeyQZYLHIAEIJHLPZ-SANMLTNESA-N
XLogP7.03
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.45
LogP ≤ 57.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate?
The IUPAC name of 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate (CID 11491023) is 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate.
What is the SMILES notation for 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate?
The canonical SMILES for 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate is O=C(Cc1cc(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-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate?
The InChIKey is QZYLHIAEIJHLPZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H22Cl2F6N2O7S/c29-21-6-5-18(15-22(21)30)26(7-9-45-46(42,43)24-4-2-1-3-23(24)38(40)41)16-37(8-10-44-26)25(39)13-17-11-19(27(31,32)33)14-20(12-17)28(34,35)36/h1-6,11-12,14-15H,7-10,13,16H2/t26-/m0/s1.
What are the key properties of 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate?
2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate has a molecular weight of 715.45 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 2-nitrobenzenesulfonate is sourced from PubChem (CID 11491023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).