2-[[4-[3-(2-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C31H34ClFN2O5S — CID 90139584

About 2-[[4-[3-(2-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-(2-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 90139584) has the molecular formula C31H34ClFN2O5S and a molecular weight of 601.14 g/mol. Its IUPAC name is 2-[[4-[3-(2-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-(2-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 90139584
• Molecular Formula: C31H34ClFN2O5S
• Molecular Weight: 601.14 g/mol
• Exact Mass: 600.19
• IUPAC Name: 2-[[4-[3-(2-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1cc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(/C=C/C(C)(C)C)cc2)c(Cl)cc1F
• InChI: InChI=1S/C31H34ClFN2O5S/c1-20-17-28(26(32)19-27(20)33)35-30(37)25(23-9-5-21(6-10-23)13-14-31(2,3)4)18-22-7-11-24(12-8-22)29(36)34-15-16-41(38,39)40/h5-14,17,19,25H,15-16,18H2,1-4H3,(H,34,36)(H,35,37)(H,38,39,40)/b14-13+
• InChIKey: RYZCHFWFZUCYAI-BUHFOSPRSA-N
• XLogP: 6.43
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.14
LogP ≤ 5	6.43
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-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[3-(2-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 90139584) is 2-[[4-[3-(2-chloro-4-fluoro-5-methylanilino)-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-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[3-(2-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is Cc1cc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(/C=C/C(C)(C)C)cc2)c(Cl)cc1F.

What is the InChIKey of 2-[[4-[3-(2-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is RYZCHFWFZUCYAI-BUHFOSPRSA-N. The full InChI is InChI=1S/C31H34ClFN2O5S/c1-20-17-28(26(32)19-27(20)33)35-30(37)25(23-9-5-21(6-10-23)13-14-31(2,3)4)18-22-7-11-24(12-8-22)29(36)34-15-16-41(38,39)40/h5-14,17,19,25H,15-16,18H2,1-4H3,(H,34,36)(H,35,37)(H,38,39,40)/b14-13+.

What are the key properties of 2-[[4-[3-(2-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[3-(2-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 601.14 g/mol, XLogP of 6.43, 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-chloro-4-fluoro-5-methylanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 90139584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).