2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate

C13H15N3O5S — CID 3046486

IUPAC2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2c(C)cnc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O5S/c1-10-3-5-12(6-4-10)22(19,20)21-8-7-15-11(2)9-14-13(15)16(17)18/h3-6,9H,7-8H2,1-2H3
InChIKeyQAFCMYGJJUSFQW-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.81
Rot. Bonds6

About 2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate

2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 3046486) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate
PubChem CID3046486
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2c(C)cnc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O5S/c1-10-3-5-12(6-4-10)22(19,20)21-8-7-15-11(2)9-14-13(15)16(17)18/h3-6,9H,7-8H2,1-2H3
InChIKeyQAFCMYGJJUSFQW-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate (CID 3046486) is 2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCn2c(C)cnc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is QAFCMYGJJUSFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-10-3-5-12(6-4-10)22(19,20)21-8-7-15-11(2)9-14-13(15)16(17)18/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate?
2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 325.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 3046486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).