[5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate

C34H37ClF2N2O5S — CID 175886192

IUPAC[5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(F)(F)CCOc2c(Cl)cc(C(C)(C)c3ccc(OCC45CC(N)(C4)C5)cc3)cc2C#N)cc1
InChIInChI=1S/C34H37ClF2N2O5S/c1-23-4-10-28(11-5-23)45(40,41)44-15-13-34(36,37)12-14-42-30-24(18-38)16-26(17-29(30)35)31(2,3)25-6-8-27(9-7-25)43-22-32-19-33(39,20-32)21-32/h4-11,16-17H,12-15,19-22,39H2,1-3H3
InChIKeyUEZATLJDTPNLHY-UHFFFAOYSA-N
MW659.20 g/mol
LogP7.31
Rot. Bonds14

About [5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate

[5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate (PubChem CID 175886192) has the molecular formula C34H37ClF2N2O5S and a molecular weight of 659.20 g/mol. Its IUPAC name is [5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate
PubChem CID175886192
Molecular FormulaC34H37ClF2N2O5S
Molecular Weight659.20 g/mol
Exact Mass658.21
IUPAC Name[5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(F)(F)CCOc2c(Cl)cc(C(C)(C)c3ccc(OCC45CC(N)(C4)C5)cc3)cc2C#N)cc1
InChIInChI=1S/C34H37ClF2N2O5S/c1-23-4-10-28(11-5-23)45(40,41)44-15-13-34(36,37)12-14-42-30-24(18-38)16-26(17-29(30)35)31(2,3)25-6-8-27(9-7-25)43-22-32-19-33(39,20-32)21-32/h4-11,16-17H,12-15,19-22,39H2,1-3H3
InChIKeyUEZATLJDTPNLHY-UHFFFAOYSA-N
XLogP7.31
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.20
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate 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 [5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate (CID 175886192) is [5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(F)(F)CCOc2c(Cl)cc(C(C)(C)c3ccc(OCC45CC(N)(C4)C5)cc3)cc2C#N)cc1.
What is the InChIKey of [5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate?
The InChIKey is UEZATLJDTPNLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF2N2O5S/c1-23-4-10-28(11-5-23)45(40,41)44-15-13-34(36,37)12-14-42-30-24(18-38)16-26(17-29(30)35)31(2,3)25-6-8-27(9-7-25)43-22-32-19-33(39,20-32)21-32/h4-11,16-17H,12-15,19-22,39H2,1-3H3.
What are the key properties of [5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate?
[5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate has a molecular weight of 659.20 g/mol, XLogP of 7.31, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 175886192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).