[(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate

C36H20F10N4O10S2 — CID 20734511

IUPAC[(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate
SMILESC#CC#CC#CC#CC#CC#CNC(=O)C(F)(F)S(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)C(F)(F)C(=O)NC)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C36H20F10N4O10S2/c1-3-4-5-6-7-8-9-10-11-12-22-48-32(52)36(45,46)62(55,56)60-50-30(34(40,41)42)26-16-20-28(21-17-26)58-24-13-23-57-27-18-14-25(15-19-27)29(33(37,38)39)49-59-61(53,54)35(43,44)31(51)47-2/h1,14-21H,13,23-24H2,2H3,(H,47,51)(H,48,52)/b49-29-,50-30-
InChIKeyINORGBATEQQVOP-NDRBTUCYSA-N
MW922.69 g/mol
LogP3.42
Rot. Bonds16

About [(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate

[(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate (PubChem CID 20734511) has the molecular formula C36H20F10N4O10S2 and a molecular weight of 922.69 g/mol. Its IUPAC name is [(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate.

Molecular Properties

Compound Name[(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate
PubChem CID20734511
Molecular FormulaC36H20F10N4O10S2
Molecular Weight922.69 g/mol
Exact Mass922.05
IUPAC Name[(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate
SMILESC#CC#CC#CC#CC#CC#CNC(=O)C(F)(F)S(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)C(F)(F)C(=O)NC)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C36H20F10N4O10S2/c1-3-4-5-6-7-8-9-10-11-12-22-48-32(52)36(45,46)62(55,56)60-50-30(34(40,41)42)26-16-20-28(21-17-26)58-24-13-23-57-27-18-14-25(15-19-27)29(33(37,38)39)49-59-61(53,54)35(43,44)31(51)47-2/h1,14-21H,13,23-24H2,2H3,(H,47,51)(H,48,52)/b49-29-,50-30-
InChIKeyINORGBATEQQVOP-NDRBTUCYSA-N
XLogP3.42
TPSA188.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.69
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate 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)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate?
The IUPAC name of [(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate (CID 20734511) is [(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate.
What is the SMILES notation for [(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate?
The canonical SMILES for [(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate is C#CC#CC#CC#CC#CC#CNC(=O)C(F)(F)S(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)C(F)(F)C(=O)NC)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate?
The InChIKey is INORGBATEQQVOP-NDRBTUCYSA-N. The full InChI is InChI=1S/C36H20F10N4O10S2/c1-3-4-5-6-7-8-9-10-11-12-22-48-32(52)36(45,46)62(55,56)60-50-30(34(40,41)42)26-16-20-28(21-17-26)58-24-13-23-57-27-18-14-25(15-19-27)29(33(37,38)39)49-59-61(53,54)35(43,44)31(51)47-2/h1,14-21H,13,23-24H2,2H3,(H,47,51)(H,48,52)/b49-29-,50-30-.
What are the key properties of [(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate?
[(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate has a molecular weight of 922.69 g/mol, XLogP of 3.42, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[4-[3-[4-[(Z)-N-[2-(dodeca-1,3,5,7,9,11-hexaynylamino)-1,1-difluoro-2-oxoethyl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] 1,1-difluoro-2-(methylamino)-2-oxoethanesulfonate is sourced from PubChem (CID 20734511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).