2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid

C29H28ClF2N3O5S2 — CID 86662222

About 2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid

2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid (PubChem CID 86662222) has the molecular formula C29H28ClF2N3O5S2 and a molecular weight of 636.14 g/mol. Its IUPAC name is 2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid
• PubChem CID: 86662222
• Molecular Formula: C29H28ClF2N3O5S2
• Molecular Weight: 636.14 g/mol
• Exact Mass: 635.11
• IUPAC Name: 2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3ccc(C(=O)NCCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C29H28ClF2N3O5S2/c1-29(2,20-6-11-23(30)25(15-20)40-3)26-16-34-28(35(26)22-9-7-21(31)8-10-22)41-17-19-5-4-18(14-24(19)32)27(36)33-12-13-42(37,38)39/h4-11,14-16H,12-13,17H2,1-3H3,(H,33,36)(H,37,38,39)
• InChIKey: YUXZQAHIKUTLHR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.14
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid (CID 86662222) is 2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid is COc1cc(C(C)(C)c2cnc(SCc3ccc(C(=O)NCCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)ccc1Cl.

What is the InChIKey of 2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid?

The InChIKey is YUXZQAHIKUTLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O5S2/c1-29(2,20-6-11-23(30)25(15-20)40-3)26-16-34-28(35(26)22-9-7-21(31)8-10-22)41-17-19-5-4-18(14-24(19)32)27(36)33-12-13-42(37,38)39/h4-11,14-16H,12-13,17H2,1-3H3,(H,33,36)(H,37,38,39).

What are the key properties of 2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid?

2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid has a molecular weight of 636.14 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 86662222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).