N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide

C26H28N4O8S2 — CID 87884973

About N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide

N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide (PubChem CID 87884973) has the molecular formula C26H28N4O8S2 and a molecular weight of 588.66 g/mol. Its IUPAC name is N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide
• PubChem CID: 87884973
• Molecular Formula: C26H28N4O8S2
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.13
• IUPAC Name: N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide
• SMILES: COc1ccc2nc(SCc3ncc(C)c(OC)c3C)n(S(=O)(=O)c3ccc(OC)c(OC)c3C(=O)NO)c2c1
• InChI: InChI=1S/C26H28N4O8S2/c1-14-12-27-18(15(2)23(14)37-5)13-39-26-28-17-8-7-16(35-3)11-19(17)30(26)40(33,34)21-10-9-20(36-4)24(38-6)22(21)25(31)29-32/h7-12,32H,13H2,1-6H3,(H,29,31)
• InChIKey: JSEBTNGVDFXRNA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 151.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide?

The IUPAC name of N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide (CID 87884973) is N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide.

What is the SMILES notation for N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide?

The canonical SMILES for N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide is COc1ccc2nc(SCc3ncc(C)c(OC)c3C)n(S(=O)(=O)c3ccc(OC)c(OC)c3C(=O)NO)c2c1.

What is the InChIKey of N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide?

The InChIKey is JSEBTNGVDFXRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O8S2/c1-14-12-27-18(15(2)23(14)37-5)13-39-26-28-17-8-7-16(35-3)11-19(17)30(26)40(33,34)21-10-9-20(36-4)24(38-6)22(21)25(31)29-32/h7-12,32H,13H2,1-6H3,(H,29,31).

What are the key properties of N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide?

N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide has a molecular weight of 588.66 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2,3-dimethoxy-6-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylbenzamide is sourced from PubChem (CID 87884973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).