1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole

C12H13N3O5S — CID 1125111

IUPAC1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCOc1ccc(C)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C12H13N3O5S/c1-8-4-5-10(20-3)11(6-8)21(18,19)14-9(2)13-7-12(14)15(16)17/h4-7H,1-3H3
InChIKeyMMLHDTXXJLDKLH-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.65
Rot. Bonds4

About 1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole

1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole (PubChem CID 1125111) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole
PubChem CID1125111
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCOc1ccc(C)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C12H13N3O5S/c1-8-4-5-10(20-3)11(6-8)21(18,19)14-9(2)13-7-12(14)15(16)17/h4-7H,1-3H3
InChIKeyMMLHDTXXJLDKLH-UHFFFAOYSA-N
XLogP1.65
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole (CID 1125111) is 1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole is COc1ccc(C)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The InChIKey is MMLHDTXXJLDKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-8-4-5-10(20-3)11(6-8)21(18,19)14-9(2)13-7-12(14)15(16)17/h4-7H,1-3H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole?
1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole has a molecular weight of 311.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-5-nitroimidazole is sourced from PubChem (CID 1125111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).