[[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate

C47H48F12N2O11S2 — CID 151960070

IUPAC[[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON=C(c1ccc(OCCCOc2ccc(C(C(=O)C(c3ccc(OCCCOc4ccc(C(=NOS(=O)(=O)CCCC)C(F)(F)F)cc4)cc3)C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C47H48F12N2O11S2/c1-3-5-29-73(63,64)71-60-42(46(54,55)56)33-13-21-37(22-14-33)69-27-7-25-67-35-17-9-31(10-18-35)39(44(48,49)50)41(62)40(45(51,52)53)32-11-19-36(20-12-32)68-26-8-28-70-38-23-15-34(16-24-38)43(47(57,58)59)61-72-74(65,66)30-6-4-2/h9-24,39-40H,3-8,25-30H2,1-2H3
InChIKeyTYLUAVNUNATQQX-UHFFFAOYSA-N
MW1109.01 g/mol
LogP11.77
Rot. Bonds28

About [[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate

[[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate (PubChem CID 151960070) has the molecular formula C47H48F12N2O11S2 and a molecular weight of 1109.01 g/mol. Its IUPAC name is [[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate.

Molecular Properties

Compound Name[[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
PubChem CID151960070
Molecular FormulaC47H48F12N2O11S2
Molecular Weight1109.01 g/mol
Exact Mass1108.25
IUPAC Name[[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON=C(c1ccc(OCCCOc2ccc(C(C(=O)C(c3ccc(OCCCOc4ccc(C(=NOS(=O)(=O)CCCC)C(F)(F)F)cc4)cc3)C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C47H48F12N2O11S2/c1-3-5-29-73(63,64)71-60-42(46(54,55)56)33-13-21-37(22-14-33)69-27-7-25-67-35-17-9-31(10-18-35)39(44(48,49)50)41(62)40(45(51,52)53)32-11-19-36(20-12-32)68-26-8-28-70-38-23-15-34(16-24-38)43(47(57,58)59)61-72-74(65,66)30-6-4-2/h9-24,39-40H,3-8,25-30H2,1-2H3
InChIKeyTYLUAVNUNATQQX-UHFFFAOYSA-N
XLogP11.77
TPSA165.45 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.01
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-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 [[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate?
The IUPAC name of [[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate (CID 151960070) is [[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate.
What is the SMILES notation for [[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate?
The canonical SMILES for [[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate is CCCCS(=O)(=O)ON=C(c1ccc(OCCCOc2ccc(C(C(=O)C(c3ccc(OCCCOc4ccc(C(=NOS(=O)(=O)CCCC)C(F)(F)F)cc4)cc3)C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate?
The InChIKey is TYLUAVNUNATQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F12N2O11S2/c1-3-5-29-73(63,64)71-60-42(46(54,55)56)33-13-21-37(22-14-33)69-27-7-25-67-35-17-9-31(10-18-35)39(44(48,49)50)41(62)40(45(51,52)53)32-11-19-36(20-12-32)68-26-8-28-70-38-23-15-34(16-24-38)43(47(57,58)59)61-72-74(65,66)30-6-4-2/h9-24,39-40H,3-8,25-30H2,1-2H3.
What are the key properties of [[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate?
[[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate has a molecular weight of 1109.01 g/mol, XLogP of 11.77, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[4-[3-[4-[4-[4-[3-[4-[N-butylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-1,1,1,5,5,5-hexafluoro-3-oxopentan-2-yl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate is sourced from PubChem (CID 151960070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).