1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole

C12H13N3O6S — CID 686056

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCOc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1OC
InChIInChI=1S/C12H13N3O6S/c1-8-13-7-12(15(16)17)14(8)22(18,19)9-4-5-10(20-2)11(6-9)21-3/h4-7H,1-3H3
InChIKeyITODAZXKQHWWGJ-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.35
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole

1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole (PubChem CID 686056) has the molecular formula C12H13N3O6S and a molecular weight of 327.32 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole
PubChem CID686056
Molecular FormulaC12H13N3O6S
Molecular Weight327.32 g/mol
Exact Mass327.05
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCOc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1OC
InChIInChI=1S/C12H13N3O6S/c1-8-13-7-12(15(16)17)14(8)22(18,19)9-4-5-10(20-2)11(6-9)21-3/h4-7H,1-3H3
InChIKeyITODAZXKQHWWGJ-UHFFFAOYSA-N
XLogP1.35
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole (CID 686056) is 1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole is COc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The InChIKey is ITODAZXKQHWWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6S/c1-8-13-7-12(15(16)17)14(8)22(18,19)9-4-5-10(20-2)11(6-9)21-3/h4-7H,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole?
1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole has a molecular weight of 327.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole is sourced from PubChem (CID 686056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).