[(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate

C23H24F6N2O8S2 — CID 21040574

IUPAC[(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(/c1ccc(OCOc2ccc(/C(=N/OS(=O)(=O)CCC)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H24F6N2O8S2/c1-3-13-40(32,33)38-30-20(22(24,25)26)16-5-9-18(10-6-16)36-15-37-19-11-7-17(8-12-19)21(23(27,28)29)31-39-41(34,35)14-4-2/h5-12H,3-4,13-15H2,1-2H3/b30-20-,31-21-
InChIKeyXDMSLZASRZQHFZ-LONJPSTNSA-N
MW634.57 g/mol
LogP5.15
Rot. Bonds14

About [(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate

[(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate (PubChem CID 21040574) has the molecular formula C23H24F6N2O8S2 and a molecular weight of 634.57 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate
PubChem CID21040574
Molecular FormulaC23H24F6N2O8S2
Molecular Weight634.57 g/mol
Exact Mass634.09
IUPAC Name[(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(/c1ccc(OCOc2ccc(/C(=N/OS(=O)(=O)CCC)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H24F6N2O8S2/c1-3-13-40(32,33)38-30-20(22(24,25)26)16-5-9-18(10-6-16)36-15-37-19-11-7-17(8-12-19)21(23(27,28)29)31-39-41(34,35)14-4-2/h5-12H,3-4,13-15H2,1-2H3/b30-20-,31-21-
InChIKeyXDMSLZASRZQHFZ-LONJPSTNSA-N
XLogP5.15
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate 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 [(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate (CID 21040574) is [(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate is CCCS(=O)(=O)O/N=C(/c1ccc(OCOc2ccc(/C(=N/OS(=O)(=O)CCC)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate?
The InChIKey is XDMSLZASRZQHFZ-LONJPSTNSA-N. The full InChI is InChI=1S/C23H24F6N2O8S2/c1-3-13-40(32,33)38-30-20(22(24,25)26)16-5-9-18(10-6-16)36-15-37-19-11-7-17(8-12-19)21(23(27,28)29)31-39-41(34,35)14-4-2/h5-12H,3-4,13-15H2,1-2H3/b30-20-,31-21-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate?
[(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate has a molecular weight of 634.57 g/mol, XLogP of 5.15, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-[4-[[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]methoxy]phenyl]ethylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 21040574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).