2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C38H37ClF6N2O6S — CID 130473780

About 2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 130473780) has the molecular formula C38H37ClF6N2O6S and a molecular weight of 799.23 g/mol. Its IUPAC name is 2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 130473780
• Molecular Formula: C38H37ClF6N2O6S
• Molecular Weight: 799.23 g/mol
• Exact Mass: 798.20
• IUPAC Name: 2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: CC(C)(C)CCc1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2OC(F)(F)F)cc1
• InChI: InChI=1S/C38H37ClF6N2O6S/c1-36(2,3)17-16-23-4-8-25(9-5-23)30(20-24-6-10-26(11-7-24)34(48)46-18-19-54(50,51)52)35(49)47-32-15-12-27(21-33(32)53-38(43,44)45)29-14-13-28(22-31(29)39)37(40,41)42/h4-15,21-22,30H,16-20H2,1-3H3,(H,46,48)(H,47,49)(H,50,51,52)
• InChIKey: HXVIFJHAWKSFNF-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.23
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 130473780) is 2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)CCc1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2OC(F)(F)F)cc1.

What is the InChIKey of 2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is HXVIFJHAWKSFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClF6N2O6S/c1-36(2,3)17-16-23-4-8-25(9-5-23)30(20-24-6-10-26(11-7-24)34(48)46-18-19-54(50,51)52)35(49)47-32-15-12-27(21-33(32)53-38(43,44)45)29-14-13-28(22-31(29)39)37(40,41)42/h4-15,21-22,30H,16-20H2,1-3H3,(H,46,48)(H,47,49)(H,50,51,52).

What are the key properties of 2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 799.23 g/mol, XLogP of 9.49, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)anilino]-2-[4-(3,3-dimethylbutyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 130473780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).