4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide

C24H26F2N4O7S — CID 10030506

About 4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide

4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide (PubChem CID 10030506) has the molecular formula C24H26F2N4O7S and a molecular weight of 552.56 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
• PubChem CID: 10030506
• Molecular Formula: C24H26F2N4O7S
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.15
• IUPAC Name: 4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
• SMILES: CCCC(NC(=O)c1ccc(OC(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-]
• InChI: InChI=1S/C24H26F2N4O7S/c1-2-5-17(27-22(32)15-7-9-16(10-8-15)37-24(25)26)23(33)28-13-11-18-21(28)19(31)14-30(18)38(35,36)20-6-3-4-12-29(20)34/h3-4,6-10,12,17-18,21,24H,2,5,11,13-14H2,1H3,(H,27,32)
• InChIKey: ZVDAXBBFDIHSDY-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 140.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide (CID 10030506) is 4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide is CCCC(NC(=O)c1ccc(OC(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-].

What is the InChIKey of 4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?

The InChIKey is ZVDAXBBFDIHSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O7S/c1-2-5-17(27-22(32)15-7-9-16(10-8-15)37-24(25)26)23(33)28-13-11-18-21(28)19(31)14-30(18)38(35,36)20-6-3-4-12-29(20)34/h3-4,6-10,12,17-18,21,24H,2,5,11,13-14H2,1H3,(H,27,32).

What are the key properties of 4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?

4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide has a molecular weight of 552.56 g/mol, XLogP of 1.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 10030506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).