4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid

C₃₈H₃₃ClF₆N₂O₇S — CID 156851781

About 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid

4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid (PubChem CID 156851781) has the molecular formula C₃₈H₃₃ClF₆N₂O₇S and a molecular weight of 811.20 g/mol. Its IUPAC name is 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid
• PubChem CID: 156851781
• Molecular Formula: C₃₈H₃₃ClF₆N₂O₇S
• Molecular Weight: 811.20 g/mol
• Exact Mass: 810.16
• IUPAC Name: 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid
• SMILES: COCCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C38H33ClF6N2O7S/c1-53-10-11-54-30-15-23(38(49)50)7-9-29(30)47(17-20-12-25(21-2-3-21)14-26(13-20)22-4-5-22)31(48)19-46(18-24-6-8-27(40)16-28(24)39)55(51,52)37-35(44)33(42)32(41)34(43)36(37)45/h6-9,12-16,21-22H,2-5,10-11,17-19H2,1H3,(H,49,50)
• InChIKey: FSMRPPLPSQZGHL-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.20
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid?

The IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid (CID 156851781) is 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid.

What is the SMILES notation for 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid?

The canonical SMILES for 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid is COCCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid?

The InChIKey is FSMRPPLPSQZGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClF6N2O7S/c1-53-10-11-54-30-15-23(38(49)50)7-9-29(30)47(17-20-12-25(21-2-3-21)14-26(13-20)22-4-5-22)31(48)19-46(18-24-6-8-27(40)16-28(24)39)55(51,52)37-35(44)33(42)32(41)34(43)36(37)45/h6-9,12-16,21-22H,2-5,10-11,17-19H2,1H3,(H,49,50).

What are the key properties of 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid?

4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid has a molecular weight of 811.20 g/mol, XLogP of 8.08, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 156851781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156851781 — identifiers, structure, computed properties (public domain)

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