[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate

C49H63F3N2O8S2 — CID 58214220

IUPAC[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESC/C(=N\OS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(F)(F)F)cc2)cc1
InChIInChI=1S/C49H63F3N2O8S2/c1-29(2)38-25-42(31(5)6)46(43(26-38)32(7)8)63(55,56)61-53-35(13)36-15-19-40(20-16-36)59-23-14-24-60-41-21-17-37(18-22-41)48(49(50,51)52)54-62-64(57,58)47-44(33(9)10)27-39(30(3)4)28-45(47)34(11)12/h15-22,25-34H,14,23-24H2,1-13H3/b53-35+,54-48-
InChIKeyWTCCMCUDTBSHDL-VRAMQRPYSA-N
MW929.18 g/mol
LogP13.08
Rot. Bonds20

About [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate

[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 58214220) has the molecular formula C49H63F3N2O8S2 and a molecular weight of 929.18 g/mol. Its IUPAC name is [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID58214220
Molecular FormulaC49H63F3N2O8S2
Molecular Weight929.18 g/mol
Exact Mass928.40
IUPAC Name[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESC/C(=N\OS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(F)(F)F)cc2)cc1
InChIInChI=1S/C49H63F3N2O8S2/c1-29(2)38-25-42(31(5)6)46(43(26-38)32(7)8)63(55,56)61-53-35(13)36-15-19-40(20-16-36)59-23-14-24-60-41-21-17-37(18-22-41)48(49(50,51)52)54-62-64(57,58)47-44(33(9)10)27-39(30(3)4)28-45(47)34(11)12/h15-22,25-34H,14,23-24H2,1-13H3/b53-35+,54-48-
InChIKeyWTCCMCUDTBSHDL-VRAMQRPYSA-N
XLogP13.08
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.18
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate 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 [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 58214220) is [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate is C/C(=N\OS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is WTCCMCUDTBSHDL-VRAMQRPYSA-N. The full InChI is InChI=1S/C49H63F3N2O8S2/c1-29(2)38-25-42(31(5)6)46(43(26-38)32(7)8)63(55,56)61-53-35(13)36-15-19-40(20-16-36)59-23-14-24-60-41-21-17-37(18-22-41)48(49(50,51)52)54-62-64(57,58)47-44(33(9)10)27-39(30(3)4)28-45(47)34(11)12/h15-22,25-34H,14,23-24H2,1-13H3/b53-35+,54-48-.
What are the key properties of [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 929.18 g/mol, XLogP of 13.08, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 58214220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).