N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide

C₉H₁₆ClN₃O₃S — CID 55185755

About N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide

N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide (PubChem CID 55185755) has the molecular formula C₉H₁₆ClN₃O₃S and a molecular weight of 281.77 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide
• PubChem CID: 55185755
• Molecular Formula: C₉H₁₆ClN₃O₃S
• Molecular Weight: 281.77 g/mol
• Exact Mass: 281.06
• IUPAC Name: N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide
• SMILES: COCC(Cl)CN(C)S(=O)(=O)c1cn(C)cn1
• InChI: InChI=1S/C9H16ClN3O3S/c1-12-5-9(11-7-12)17(14,15)13(2)4-8(10)6-16-3/h5,7-8H,4,6H2,1-3H3
• InChIKey: VIQGPBISFVGCCF-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.77
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide?

The IUPAC name of N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide (CID 55185755) is N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide.

What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide?

The canonical SMILES for N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide is COCC(Cl)CN(C)S(=O)(=O)c1cn(C)cn1.

What is the InChIKey of N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide?

The InChIKey is VIQGPBISFVGCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O3S/c1-12-5-9(11-7-12)17(14,15)13(2)4-8(10)6-16-3/h5,7-8H,4,6H2,1-3H3.

What are the key properties of N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide?

N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide has a molecular weight of 281.77 g/mol, XLogP of 0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 55185755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 55185755 — identifiers, structure, computed properties (public domain)

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