N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide

C28H33F2N3O9S — CID 22053962

About N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide

N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 22053962) has the molecular formula C28H33F2N3O9S and a molecular weight of 625.65 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
• PubChem CID: 22053962
• Molecular Formula: C28H33F2N3O9S
• Molecular Weight: 625.65 g/mol
• Exact Mass: 625.19
• IUPAC Name: N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
• SMILES: COCC(NC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1OC(F)F)C(O)c1nc2ccccc2o1
• InChI: InChI=1S/C28H33F2N3O9S/c1-39-15-21(25(35)27-32-20-7-3-5-9-23(20)41-27)31-26(36)19(14-24(34)33-10-12-40-13-11-33)17-43(37,38)16-18-6-2-4-8-22(18)42-28(29)30/h2-9,19,21,25,28,35H,10-17H2,1H3,(H,31,36)
• InChIKey: ATDWMPLNHPCJSO-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 157.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide?

The IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide (CID 22053962) is N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide.

What is the SMILES notation for N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide?

The canonical SMILES for N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide is COCC(NC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1OC(F)F)C(O)c1nc2ccccc2o1.

What is the InChIKey of N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide?

The InChIKey is ATDWMPLNHPCJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O9S/c1-39-15-21(25(35)27-32-20-7-3-5-9-23(20)41-27)31-26(36)19(14-24(34)33-10-12-40-13-11-33)17-43(37,38)16-18-6-2-4-8-22(18)42-28(29)30/h2-9,19,21,25,28,35H,10-17H2,1H3,(H,31,36).

What are the key properties of N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide?

N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 625.65 g/mol, XLogP of 2.07, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 22053962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).