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

C30H32F2N2O5S — CID 88866942

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

2-[[4-[3-(3,4-difluoroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866942) has the molecular formula C30H32F2N2O5S and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-[[4-[3-(3,4-difluoroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-(3,4-difluoroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88866942
• Molecular Formula: C30H32F2N2O5S
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.20
• IUPAC Name: 2-[[4-[3-(3,4-difluoroanilino)-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)Nc2ccc(F)c(F)c2)cc1
• InChI: InChI=1S/C30H32F2N2O5S/c1-30(2,3)15-14-20-4-8-22(9-5-20)25(29(36)34-24-12-13-26(31)27(32)19-24)18-21-6-10-23(11-7-21)28(35)33-16-17-40(37,38)39/h4-15,19,25H,16-18H2,1-3H3,(H,33,35)(H,34,36)(H,37,38,39)/b15-14+
• InChIKey: SYWRKLFVEUXWMW-CCEZHUSRSA-N
• XLogP: 5.61
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	5.61
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-(3,4-difluoroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[3-(3,4-difluoroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88866942) is 2-[[4-[3-(3,4-difluoroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

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

The canonical SMILES for 2-[[4-[3-(3,4-difluoroanilino)-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)Nc2ccc(F)c(F)c2)cc1.

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

The InChIKey is SYWRKLFVEUXWMW-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H32F2N2O5S/c1-30(2,3)15-14-20-4-8-22(9-5-20)25(29(36)34-24-12-13-26(31)27(32)19-24)18-21-6-10-23(11-7-21)28(35)33-16-17-40(37,38)39/h4-15,19,25H,16-18H2,1-3H3,(H,33,35)(H,34,36)(H,37,38,39)/b15-14+.

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

2-[[4-[3-(3,4-difluoroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 570.66 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(3,4-difluoroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).