bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate

C41H38Cl2F3NO7S — CID 11578694

IUPACbis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESC=CCOC(=O)C(CC(=O)c1ccc(N(Cc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)(Cc1cccc(C(F)(F)F)c1)C(=O)OCC=C
InChIInChI=1S/C41H38Cl2F3NO7S/c1-5-20-53-38(49)40(39(50)54-21-6-2,24-29-8-7-9-32(22-29)41(44,45)46)25-37(48)31-14-16-33(17-15-31)47(26-28-10-12-30(13-11-28)27(3)4)55(51,52)34-18-19-35(42)36(43)23-34/h5-19,22-23,27H,1-2,20-21,24-26H2,3-4H3
InChIKeyUQDMLBSHGOPXRS-UHFFFAOYSA-N
MW816.72 g/mol
LogP9.79
Rot. Bonds17

About bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate

bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 11578694) has the molecular formula C41H38Cl2F3NO7S and a molecular weight of 816.72 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID11578694
Molecular FormulaC41H38Cl2F3NO7S
Molecular Weight816.72 g/mol
Exact Mass815.17
IUPAC Namebis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESC=CCOC(=O)C(CC(=O)c1ccc(N(Cc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)(Cc1cccc(C(F)(F)F)c1)C(=O)OCC=C
InChIInChI=1S/C41H38Cl2F3NO7S/c1-5-20-53-38(49)40(39(50)54-21-6-2,24-29-8-7-9-32(22-29)41(44,45)46)25-37(48)31-14-16-33(17-15-31)47(26-28-10-12-30(13-11-28)27(3)4)55(51,52)34-18-19-35(42)36(43)23-34/h5-19,22-23,27H,1-2,20-21,24-26H2,3-4H3
InChIKeyUQDMLBSHGOPXRS-UHFFFAOYSA-N
XLogP9.79
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.72
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate 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 bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate (CID 11578694) is bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate is C=CCOC(=O)C(CC(=O)c1ccc(N(Cc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)(Cc1cccc(C(F)(F)F)c1)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is UQDMLBSHGOPXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38Cl2F3NO7S/c1-5-20-53-38(49)40(39(50)54-21-6-2,24-29-8-7-9-32(22-29)41(44,45)46)25-37(48)31-14-16-33(17-15-31)47(26-28-10-12-30(13-11-28)27(3)4)55(51,52)34-18-19-35(42)36(43)23-34/h5-19,22-23,27H,1-2,20-21,24-26H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 816.72 g/mol, XLogP of 9.79, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 11578694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).