3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one

C19H19F3N2O2S — CID 126756732

IUPAC3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one
SMILESO=C1OCCC1NSc1ccc(NCCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O2S/c20-19(21,22)16-4-2-1-3-13(16)9-11-23-14-5-7-15(8-6-14)27-24-17-10-12-26-18(17)25/h1-8,17,23-24H,9-12H2
InChIKeyRCDFFKWDUCWMKT-UHFFFAOYSA-N
MW396.43 g/mol
LogP4.27
Rot. Bonds7

About 3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one

3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one (PubChem CID 126756732) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one.

Molecular Properties

Compound Name3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one
PubChem CID126756732
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one
SMILESO=C1OCCC1NSc1ccc(NCCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O2S/c20-19(21,22)16-4-2-1-3-13(16)9-11-23-14-5-7-15(8-6-14)27-24-17-10-12-26-18(17)25/h1-8,17,23-24H,9-12H2
InChIKeyRCDFFKWDUCWMKT-UHFFFAOYSA-N
XLogP4.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one?
The IUPAC name of 3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one (CID 126756732) is 3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one.
What is the SMILES notation for 3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one?
The canonical SMILES for 3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one is O=C1OCCC1NSc1ccc(NCCc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one?
The InChIKey is RCDFFKWDUCWMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c20-19(21,22)16-4-2-1-3-13(16)9-11-23-14-5-7-15(8-6-14)27-24-17-10-12-26-18(17)25/h1-8,17,23-24H,9-12H2.
What are the key properties of 3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one?
3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one has a molecular weight of 396.43 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]phenyl]sulfanylamino]oxolan-2-one is sourced from PubChem (CID 126756732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).