[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid

C26H23Cl2N3O7S — CID 155766878

About [4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid

[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid (PubChem CID 155766878) has the molecular formula C26H23Cl2N3O7S and a molecular weight of 592.46 g/mol. Its IUPAC name is [4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid
• PubChem CID: 155766878
• Molecular Formula: C26H23Cl2N3O7S
• Molecular Weight: 592.46 g/mol
• Exact Mass: 591.06
• IUPAC Name: [4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid
• SMILES: O=C(NS(=O)(=O)O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
• InChI: InChI=1S/C26H23Cl2N3O7S/c27-19-2-1-3-20(28)22(19)23-18(24(38-29-23)13-4-5-13)12-37-21-11-16-10-17(21)26(33)31(16)15-8-6-14(7-9-15)25(32)30-39(34,35)36/h1-3,6-9,13,16-17,21H,4-5,10-12H2,(H,30,32)(H,34,35,36)/t16-,17+,21+/m0/s1
• InChIKey: JVBZAUJEVFKUGC-CSODHUTKSA-N
• XLogP: 4.77
• TPSA: 139.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.46
LogP ≤ 5	4.77
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 [4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid?

The IUPAC name of [4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid (CID 155766878) is [4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid.

What is the SMILES notation for [4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid?

The canonical SMILES for [4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid is O=C(NS(=O)(=O)O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.

What is the InChIKey of [4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid?

The InChIKey is JVBZAUJEVFKUGC-CSODHUTKSA-N. The full InChI is InChI=1S/C26H23Cl2N3O7S/c27-19-2-1-3-20(28)22(19)23-18(24(38-29-23)13-4-5-13)12-37-21-11-16-10-17(21)26(33)31(16)15-8-6-14(7-9-15)25(32)30-39(34,35)36/h1-3,6-9,13,16-17,21H,4-5,10-12H2,(H,30,32)(H,34,35,36)/t16-,17+,21+/m0/s1.

What are the key properties of [4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid?

[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid has a molecular weight of 592.46 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid is sourced from PubChem (CID 155766878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).