2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid

C31H27Cl3N2O6S — CID 50943077

About 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 50943077) has the molecular formula C31H27Cl3N2O6S and a molecular weight of 661.99 g/mol. Its IUPAC name is 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 50943077
• Molecular Formula: C31H27Cl3N2O6S
• Molecular Weight: 661.99 g/mol
• Exact Mass: 660.07
• IUPAC Name: 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: O=C(NCCS(=O)(=O)O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
• InChI: InChI=1S/C31H27Cl3N2O6S/c32-25-2-1-3-26(33)28(25)29-24(30(42-36-29)18-6-7-18)16-41-20-10-11-21(27(34)14-20)23-15-22(23)17-4-8-19(9-5-17)31(37)35-12-13-43(38,39)40/h1-5,8-11,14,18,22-23H,6-7,12-13,15-16H2,(H,35,37)(H,38,39,40)
• InChIKey: KCIHDFUMQGXFFF-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.99
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid (CID 50943077) is 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1.

What is the InChIKey of 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is KCIHDFUMQGXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl3N2O6S/c32-25-2-1-3-26(33)28(25)29-24(30(42-36-29)18-6-7-18)16-41-20-10-11-21(27(34)14-20)23-15-22(23)17-4-8-19(9-5-17)31(37)35-12-13-43(38,39)40/h1-5,8-11,14,18,22-23H,6-7,12-13,15-16H2,(H,35,37)(H,38,39,40).

What are the key properties of 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 661.99 g/mol, XLogP of 7.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 50943077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).