4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid

C39H32BrF4N3O6S — CID 162751741

About 4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid

4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid (PubChem CID 162751741) has the molecular formula C39H32BrF4N3O6S and a molecular weight of 826.66 g/mol. Its IUPAC name is 4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid
• PubChem CID: 162751741
• Molecular Formula: C39H32BrF4N3O6S
• Molecular Weight: 826.66 g/mol
• Exact Mass: 825.11
• IUPAC Name: 4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid
• SMILES: N#Cc1c(Br)cccc1Cc1c(F)c(F)c(F)c(F)c1NS(=O)(=O)CC(=O)N(Cc1cc(C2CC2)cc(C2CC2)c1)C1(Oc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C39H32BrF4N3O6S/c40-31-3-1-2-25(30(31)18-45)17-29-33(41)34(42)35(43)36(44)37(29)46-54(51,52)20-32(48)47(39(12-13-39)53-28-10-8-24(9-11-28)38(49)50)19-21-14-26(22-4-5-22)16-27(15-21)23-6-7-23/h1-3,8-11,14-16,22-23,46H,4-7,12-13,17,19-20H2,(H,49,50)
• InChIKey: SEIHFWFORVFDFQ-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 136.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.66
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid?

The IUPAC name of 4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid (CID 162751741) is 4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid.

What is the SMILES notation for 4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid?

The canonical SMILES for 4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid is N#Cc1c(Br)cccc1Cc1c(F)c(F)c(F)c(F)c1NS(=O)(=O)CC(=O)N(Cc1cc(C2CC2)cc(C2CC2)c1)C1(Oc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid?

The InChIKey is SEIHFWFORVFDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BrF4N3O6S/c40-31-3-1-2-25(30(31)18-45)17-29-33(41)34(42)35(43)36(44)37(29)46-54(51,52)20-32(48)47(39(12-13-39)53-28-10-8-24(9-11-28)38(49)50)19-21-14-26(22-4-5-22)16-27(15-21)23-6-7-23/h1-3,8-11,14-16,22-23,46H,4-7,12-13,17,19-20H2,(H,49,50).

What are the key properties of 4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid?

4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid has a molecular weight of 826.66 g/mol, XLogP of 8.26, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[2-[[2-[(3-bromo-2-cyanophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]cyclopropyl]oxybenzoic acid is sourced from PubChem (CID 162751741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).