[5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate

C39H45ClF2N2O7S — CID 175886162

IUPAC[5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(F)(F)CCOc2c(Cl)cc(C(C)(C)c3ccc(OCC45CC(NC(=O)OC(C)(C)C)(C4)C5)cc3)cc2C#N)cc1
InChIInChI=1S/C39H45ClF2N2O7S/c1-26-7-13-31(14-8-26)52(46,47)50-18-16-39(41,42)15-17-48-33-27(21-43)19-29(20-32(33)40)36(5,6)28-9-11-30(12-10-28)49-25-37-22-38(23-37,24-37)44-34(45)51-35(2,3)4/h7-14,19-20H,15-18,22-25H2,1-6H3,(H,44,45)
InChIKeyXYGOXUUMBHEXHH-UHFFFAOYSA-N
MW759.31 g/mol
LogP8.87
Rot. Bonds15

About [5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate

[5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate (PubChem CID 175886162) has the molecular formula C39H45ClF2N2O7S and a molecular weight of 759.31 g/mol. Its IUPAC name is [5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate
PubChem CID175886162
Molecular FormulaC39H45ClF2N2O7S
Molecular Weight759.31 g/mol
Exact Mass758.26
IUPAC Name[5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(F)(F)CCOc2c(Cl)cc(C(C)(C)c3ccc(OCC45CC(NC(=O)OC(C)(C)C)(C4)C5)cc3)cc2C#N)cc1
InChIInChI=1S/C39H45ClF2N2O7S/c1-26-7-13-31(14-8-26)52(46,47)50-18-16-39(41,42)15-17-48-33-27(21-43)19-29(20-32(33)40)36(5,6)28-9-11-30(12-10-28)49-25-37-22-38(23-37,24-37)44-34(45)51-35(2,3)4/h7-14,19-20H,15-18,22-25H2,1-6H3,(H,44,45)
InChIKeyXYGOXUUMBHEXHH-UHFFFAOYSA-N
XLogP8.87
TPSA123.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.31
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate (CID 175886162) is [5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(F)(F)CCOc2c(Cl)cc(C(C)(C)c3ccc(OCC45CC(NC(=O)OC(C)(C)C)(C4)C5)cc3)cc2C#N)cc1.
What is the InChIKey of [5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate?
The InChIKey is XYGOXUUMBHEXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClF2N2O7S/c1-26-7-13-31(14-8-26)52(46,47)50-18-16-39(41,42)15-17-48-33-27(21-43)19-29(20-32(33)40)36(5,6)28-9-11-30(12-10-28)49-25-37-22-38(23-37,24-37)44-34(45)51-35(2,3)4/h7-14,19-20H,15-18,22-25H2,1-6H3,(H,44,45).
What are the key properties of [5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate?
[5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate has a molecular weight of 759.31 g/mol, XLogP of 8.87, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-6-cyano-4-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 175886162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).