1-(4-methylphenyl)sulfonyl-4-nitroimidazole

C10H9N3O4S — CID 4677744

IUPAC1-(4-methylphenyl)sulfonyl-4-nitroimidazole
SMILESCc1ccc(S(=O)(=O)n2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C10H9N3O4S/c1-8-2-4-9(5-3-8)18(16,17)12-6-10(11-7-12)13(14)15/h2-7H,1H3
InChIKeyPDGRCWHRWSOPKZ-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.34
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-4-nitroimidazole

1-(4-methylphenyl)sulfonyl-4-nitroimidazole (PubChem CID 4677744) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-nitroimidazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-nitroimidazole
PubChem CID4677744
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Name1-(4-methylphenyl)sulfonyl-4-nitroimidazole
SMILESCc1ccc(S(=O)(=O)n2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C10H9N3O4S/c1-8-2-4-9(5-3-8)18(16,17)12-6-10(11-7-12)13(14)15/h2-7H,1H3
InChIKeyPDGRCWHRWSOPKZ-UHFFFAOYSA-N
XLogP1.34
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.34
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 1-(4-methylphenyl)sulfonyl-4-nitroimidazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-nitroimidazole (CID 4677744) is 1-(4-methylphenyl)sulfonyl-4-nitroimidazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-nitroimidazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-nitroimidazole is Cc1ccc(S(=O)(=O)n2cnc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-nitroimidazole?
The InChIKey is PDGRCWHRWSOPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S/c1-8-2-4-9(5-3-8)18(16,17)12-6-10(11-7-12)13(14)15/h2-7H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-nitroimidazole?
1-(4-methylphenyl)sulfonyl-4-nitroimidazole has a molecular weight of 267.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-nitroimidazole is sourced from PubChem (CID 4677744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).