2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C36H36ClFN2O5S — CID 88866901

IUPAC2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)/C=C/c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2cc(Cl)cc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C36H36ClFN2O5S/c1-36(2,3)17-16-24-4-8-27(9-5-24)33(20-25-6-10-28(11-7-25)34(41)39-18-19-46(43,44)45)35(42)40-32-22-29(21-30(37)23-32)26-12-14-31(38)15-13-26/h4-17,21-23,33H,18-20H2,1-3H3,(H,39,41)(H,40,42)(H,43,44,45)/b17-16+
InChIKeyZRVFISXVNFEIEL-WUKNDPDISA-N
MW663.21 g/mol
LogP7.79
Rot. Bonds11

About 2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866901) has the molecular formula C36H36ClFN2O5S and a molecular weight of 663.21 g/mol. Its IUPAC name is 2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
PubChem CID88866901
Molecular FormulaC36H36ClFN2O5S
Molecular Weight663.21 g/mol
Exact Mass662.20
IUPAC Name2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)/C=C/c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2cc(Cl)cc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C36H36ClFN2O5S/c1-36(2,3)17-16-24-4-8-27(9-5-24)33(20-25-6-10-28(11-7-25)34(41)39-18-19-46(43,44)45)35(42)40-32-22-29(21-30(37)23-32)26-12-14-31(38)15-13-26/h4-17,21-23,33H,18-20H2,1-3H3,(H,39,41)(H,40,42)(H,43,44,45)/b17-16+
InChIKeyZRVFISXVNFEIEL-WUKNDPDISA-N
XLogP7.79
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.21
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88866901) is 2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)/C=C/c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2cc(Cl)cc(-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is ZRVFISXVNFEIEL-WUKNDPDISA-N. The full InChI is InChI=1S/C36H36ClFN2O5S/c1-36(2,3)17-16-24-4-8-27(9-5-24)33(20-25-6-10-28(11-7-25)34(41)39-18-19-46(43,44)45)35(42)40-32-22-29(21-30(37)23-32)26-12-14-31(38)15-13-26/h4-17,21-23,33H,18-20H2,1-3H3,(H,39,41)(H,40,42)(H,43,44,45)/b17-16+.
What are the key properties of 2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 663.21 g/mol, XLogP of 7.79, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).