3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide

C60H64Cl4N6O13S2 — CID 159971318

About 3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide

3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide (PubChem CID 159971318) has the molecular formula C60H64Cl4N6O13S2 and a molecular weight of 1283.15 g/mol. Its IUPAC name is 3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide
• PubChem CID: 159971318
• Molecular Formula: C60H64Cl4N6O13S2
• Molecular Weight: 1283.15 g/mol
• Exact Mass: 1280.27
• IUPAC Name: 3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide
• SMILES: CC(=O)OCCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.O=C(NS(=O)(=O)CCCO)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
• InChI: InChI=1S/C31H33Cl2N3O7S.C29H31Cl2N3O6S/c1-18(37)41-12-3-13-44(39,40)35-31(38)20-8-10-22(11-9-20)36-16-21-14-23(36)15-27(21)42-17-24-29(34-43-30(24)19-6-7-19)28-25(32)4-2-5-26(28)33;30-23-3-1-4-24(31)26(23)27-22(28(40-32-27)17-5-6-17)16-39-25-14-21-13-19(25)15-34(21)20-9-7-18(8-10-20)29(36)33-41(37,38)12-2-11-35/h2,4-5,8-11,19,21,23,27H,3,6-7,12-17H2,1H3,(H,35,38);1,3-4,7-10,17,19,21,25,35H,2,5-6,11-16H2,(H,33,36)/t21-,23-,27+;19-,21-,25+/m00/s1
• InChIKey: OEOSPBKXEHYPOZ-VHFKZPMXSA-N
• XLogP: 10.87
• TPSA: 250.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.15
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide?

The IUPAC name of 3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide (CID 159971318) is 3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide.

What is the SMILES notation for 3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide?

The canonical SMILES for 3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide is CC(=O)OCCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.O=C(NS(=O)(=O)CCCO)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.

What is the InChIKey of 3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide?

The InChIKey is OEOSPBKXEHYPOZ-VHFKZPMXSA-N. The full InChI is InChI=1S/C31H33Cl2N3O7S.C29H31Cl2N3O6S/c1-18(37)41-12-3-13-44(39,40)35-31(38)20-8-10-22(11-9-20)36-16-21-14-23(36)15-27(21)42-17-24-29(34-43-30(24)19-6-7-19)28-25(32)4-2-5-26(28)33;30-23-3-1-4-24(31)26(23)27-22(28(40-32-27)17-5-6-17)16-39-25-14-21-13-19(25)15-34(21)20-9-7-18(8-10-20)29(36)33-41(37,38)12-2-11-35/h2,4-5,8-11,19,21,23,27H,3,6-7,12-17H2,1H3,(H,35,38);1,3-4,7-10,17,19,21,25,35H,2,5-6,11-16H2,(H,33,36)/t21-,23-,27+;19-,21-,25+/m00/s1.

What are the key properties of 3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide?

3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide has a molecular weight of 1283.15 g/mol, XLogP of 10.87, 23 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide is sourced from PubChem (CID 159971318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).