N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide

C38H47Cl2FN4O6S — CID 139345663

About N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide

N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide (PubChem CID 139345663) has the molecular formula C38H47Cl2FN4O6S and a molecular weight of 777.79 g/mol. Its IUPAC name is N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide
• PubChem CID: 139345663
• Molecular Formula: C38H47Cl2FN4O6S
• Molecular Weight: 777.79 g/mol
• Exact Mass: 776.26
• IUPAC Name: N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide
• SMILES: CC(=O)NCCCCCCCCCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(F)c1
• InChI: InChI=1S/C38H47Cl2FN4O6S/c1-24(46)42-17-8-6-4-2-3-5-7-9-18-52(48,49)44-38(47)26-15-16-33(32(41)20-26)45-22-27-19-28(45)21-34(27)50-23-29-36(43-51-37(29)25-13-14-25)35-30(39)11-10-12-31(35)40/h10-12,15-16,20,25,27-28,34H,2-9,13-14,17-19,21-23H2,1H3,(H,42,46)(H,44,47)/t27-,28-,34+/m0/s1
• InChIKey: VAXGJHYHJOLIIL-ITAFUGMPSA-N
• XLogP: 8.17
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.79
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide?

The IUPAC name of N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide (CID 139345663) is N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide.

What is the SMILES notation for N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide?

The canonical SMILES for N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide is CC(=O)NCCCCCCCCCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(F)c1.

What is the InChIKey of N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide?

The InChIKey is VAXGJHYHJOLIIL-ITAFUGMPSA-N. The full InChI is InChI=1S/C38H47Cl2FN4O6S/c1-24(46)42-17-8-6-4-2-3-5-7-9-18-52(48,49)44-38(47)26-15-16-33(32(41)20-26)45-22-27-19-28(45)21-34(27)50-23-29-36(43-51-37(29)25-13-14-25)35-30(39)11-10-12-31(35)40/h10-12,15-16,20,25,27-28,34H,2-9,13-14,17-19,21-23H2,1H3,(H,42,46)(H,44,47)/t27-,28-,34+/m0/s1.

What are the key properties of N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide?

N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide has a molecular weight of 777.79 g/mol, XLogP of 8.17, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(10-acetamidodecylsulfonyl)-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]-3-fluorobenzamide is sourced from PubChem (CID 139345663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).