5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole

C12H13N3O4S — CID 23796768

IUPAC5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole
SMILESCCn1c(C)nc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13N3O4S/c1-3-14-9(2)13-11(15(16)17)12(14)20(18,19)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyMKKRQPLADHRLEH-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.95
Rot. Bonds4

About 5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole

5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole (PubChem CID 23796768) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole.

Molecular Properties

Compound Name5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole
PubChem CID23796768
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole
SMILESCCn1c(C)nc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13N3O4S/c1-3-14-9(2)13-11(15(16)17)12(14)20(18,19)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyMKKRQPLADHRLEH-UHFFFAOYSA-N
XLogP1.95
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole?
The IUPAC name of 5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole (CID 23796768) is 5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole.
What is the SMILES notation for 5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole?
The canonical SMILES for 5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole is CCn1c(C)nc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole?
The InChIKey is MKKRQPLADHRLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-3-14-9(2)13-11(15(16)17)12(14)20(18,19)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole?
5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole has a molecular weight of 295.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-1-ethyl-2-methyl-4-nitroimidazole is sourced from PubChem (CID 23796768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).