5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

C24H25F2N5O5S — CID 172527992

About 5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 172527992) has the molecular formula C24H25F2N5O5S and a molecular weight of 533.56 g/mol. Its IUPAC name is 5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
• PubChem CID: 172527992
• Molecular Formula: C24H25F2N5O5S
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.15
• IUPAC Name: 5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
• SMILES: COc1ccc(N(C)C2(C(F)F)CC2)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
• InChI: InChI=1S/C24H25F2N5O5S/c1-30(24(7-8-24)23(25)26)16-5-6-17(34-2)20(13-16)37(32,33)29-22-21-18(35-3)11-15(12-19(21)36-28-22)14-31-10-4-9-27-31/h4-6,9-13,23H,7-8,14H2,1-3H3,(H,28,29)
• InChIKey: DGPMNHDSZVZYJU-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The IUPAC name of 5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 172527992) is 5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

What is the SMILES notation for 5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The canonical SMILES for 5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1ccc(N(C)C2(C(F)F)CC2)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12.

What is the InChIKey of 5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The InChIKey is DGPMNHDSZVZYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O5S/c1-30(24(7-8-24)23(25)26)16-5-6-17(34-2)20(13-16)37(32,33)29-22-21-18(35-3)11-15(12-19(21)36-28-22)14-31-10-4-9-27-31/h4-6,9-13,23H,7-8,14H2,1-3H3,(H,28,29).

What are the key properties of 5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 533.56 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 172527992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).