2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate

C35H35Cl2N2O6S- — CID 140592299

About 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate

2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate (PubChem CID 140592299) has the molecular formula C35H35Cl2N2O6S- and a molecular weight of 682.65 g/mol. Its IUPAC name is 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate
• PubChem CID: 140592299
• Molecular Formula: C35H35Cl2N2O6S-
• Molecular Weight: 682.65 g/mol
• Exact Mass: 681.16
• IUPAC Name: 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate
• SMILES: CC(C)(C)COc1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)C(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1
• InChI: InChI=1S/C35H36Cl2N2O6S/c1-35(2,3)22-45-29-15-10-25(11-16-29)31(20-23-4-6-26(7-5-23)33(40)38-18-19-46(42,43)44)34(41)39-28-13-8-24(9-14-28)30-17-12-27(36)21-32(30)37/h4-17,21,31H,18-20,22H2,1-3H3,(H,38,40)(H,39,41)(H,42,43,44)/p-1
• InChIKey: YGCSUSYBVJMVJJ-UHFFFAOYSA-M
• XLogP: 7.33
• TPSA: 124.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate?

The IUPAC name of 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate (CID 140592299) is 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate.

What is the SMILES notation for 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate?

The canonical SMILES for 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate is CC(C)(C)COc1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)C(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1.

What is the InChIKey of 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate?

The InChIKey is YGCSUSYBVJMVJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H36Cl2N2O6S/c1-35(2,3)22-45-29-15-10-25(11-16-29)31(20-23-4-6-26(7-5-23)33(40)38-18-19-46(42,43)44)34(41)39-28-13-8-24(9-14-28)30-17-12-27(36)21-32(30)37/h4-17,21,31H,18-20,22H2,1-3H3,(H,38,40)(H,39,41)(H,42,43,44)/p-1.

What are the key properties of 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate?

2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate has a molecular weight of 682.65 g/mol, XLogP of 7.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate is sourced from PubChem (CID 140592299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).