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

C11H11N3O4S — CID 15669693

IUPAC2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole
SMILESCc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C11H11N3O4S/c1-8-3-5-10(6-4-8)19(17,18)13-7-11(14(15)16)12-9(13)2/h3-7H,1-2H3
InChIKeyNLXPVIKTNJNWOY-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.65
Rot. Bonds3

About 2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole

2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole (PubChem CID 15669693) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole
PubChem CID15669693
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole
SMILESCc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C11H11N3O4S/c1-8-3-5-10(6-4-8)19(17,18)13-7-11(14(15)16)12-9(13)2/h3-7H,1-2H3
InChIKeyNLXPVIKTNJNWOY-UHFFFAOYSA-N
XLogP1.65
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.65
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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Related Compounds

1-(p-Toluenesulfonyl)imidazole
CID 75219
1-(3,4-Dimethylbenzenesulfonyl)-2-ethyl-1H-imidazole
CID 645505
1-Methyl-5-nitro-2-(2-phenylethenyl)imidazole
CID 5824373
US8980932, 6b (DH309)
CID 57404539
US8980932, 6c (DH310)
CID 72713107
1-Ethyl-3-methylimidazolium p-Toluenesulfonate
CID 10636633
1-((2,4,6-Trimethylphenyl)sulphonyl)-1H-imidazole
CID 99556
1-[(3,4-dimethylphenyl)sulfonyl]-1H-imidazole
CID 794420
2-Methyl-5-nitro-1-(2,4,5-trimethyl-benzenesulfonyl)-1H-imidazole
CID 1080610
N-isopropyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzenesulfonamide
CID 6603520
N-[3-(1H-imidazol-1-yl)propyl]-4-methylbenzenesulfonamide
CID 2843368
1-(4-Chlorophenyl)sulfonyl-2-methyl-4-nitroimidazole
CID 42644676

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole?
The IUPAC name of 2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole (CID 15669693) is 2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole is Cc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])nc2C)cc1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole?
The InChIKey is NLXPVIKTNJNWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-8-3-5-10(6-4-8)19(17,18)13-7-11(14(15)16)12-9(13)2/h3-7H,1-2H3.
What are the key properties of 2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole?
2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole has a molecular weight of 281.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole is sourced from PubChem (CID 15669693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).