1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole

C13H15N3O5S — CID 21429106

IUPAC1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole
SMILESCCn1c([N+](=O)[O-])cnc1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H15N3O5S/c1-3-15-12(14-8-13(15)16(17)18)9-21-10-4-6-11(7-5-10)22(2,19)20/h4-8H,3,9H2,1-2H3
InChIKeyJDQKGQBSKSCRJQ-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.79
Rot. Bonds6

About 1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole

1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole (PubChem CID 21429106) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole
PubChem CID21429106
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole
SMILESCCn1c([N+](=O)[O-])cnc1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H15N3O5S/c1-3-15-12(14-8-13(15)16(17)18)9-21-10-4-6-11(7-5-10)22(2,19)20/h4-8H,3,9H2,1-2H3
InChIKeyJDQKGQBSKSCRJQ-UHFFFAOYSA-N
XLogP1.79
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.79
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-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole?
The IUPAC name of 1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole (CID 21429106) is 1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole is CCn1c([N+](=O)[O-])cnc1COc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole?
The InChIKey is JDQKGQBSKSCRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-3-15-12(14-8-13(15)16(17)18)9-21-10-4-6-11(7-5-10)22(2,19)20/h4-8H,3,9H2,1-2H3.
What are the key properties of 1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole?
1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole has a molecular weight of 325.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole is sourced from PubChem (CID 21429106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).