2-[[4-[3-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C30H33ClN2O5S — CID 88866938

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

2-[[4-[3-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866938) has the molecular formula C30H33ClN2O5S and a molecular weight of 569.12 g/mol. Its IUPAC name is 2-[[4-[3-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88866938
• Molecular Formula: C30H33ClN2O5S
• Molecular Weight: 569.12 g/mol
• Exact Mass: 568.18
• IUPAC Name: 2-[[4-[3-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: CC(C)(C)/C=C/c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2ccccc2Cl)cc1
• InChI: InChI=1S/C30H33ClN2O5S/c1-30(2,3)17-16-21-8-12-23(13-9-21)25(29(35)33-27-7-5-4-6-26(27)31)20-22-10-14-24(15-11-22)28(34)32-18-19-39(36,37)38/h4-17,25H,18-20H2,1-3H3,(H,32,34)(H,33,35)(H,36,37,38)/b17-16+
• InChIKey: GORKUMNHAXEAFB-WUKNDPDISA-N
• XLogP: 5.98
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.12
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[3-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88866938) is 2-[[4-[3-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[3-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[3-(2-chloroanilino)-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)Nc2ccccc2Cl)cc1.

What is the InChIKey of 2-[[4-[3-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is GORKUMNHAXEAFB-WUKNDPDISA-N. The full InChI is InChI=1S/C30H33ClN2O5S/c1-30(2,3)17-16-21-8-12-23(13-9-21)25(29(35)33-27-7-5-4-6-26(27)31)20-22-10-14-24(15-11-22)28(34)32-18-19-39(36,37)38/h4-17,25H,18-20H2,1-3H3,(H,32,34)(H,33,35)(H,36,37,38)/b17-16+.

What are the key properties of 2-[[4-[3-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[3-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 569.12 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(2-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).