1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole

C8H13N3O4S — CID 5479

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IUPAC1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole
SMILESCCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3
InChIKeyHJLSLZFTEKNLFI-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.53
Rot. Bonds5

About 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole

1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole (PubChem CID 5479) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole
PubChem CID5479
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole
SMILESCCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3
InChIKeyHJLSLZFTEKNLFI-UHFFFAOYSA-N
XLogP0.53
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.53
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

Sulfonidazole
CID 100595
1H-Imidazole, 1-(2-(ethylsulfonyl)ethyl)-2-methyl-4-nitro-
CID 33007
2-(2-Methyl-5-nitroimidazol-1-yl)ethanesulfonamide
CID 164627370
2-(2-Methyl-5-nitro-1-imidazolyl)ethyl methanesulfonate
CID 93141
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-methylpiperazine-1-carbodithioate
CID 21541217
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate
CID 45112689
2-methyl-1-(2-(methylsulfonyl)ethyl)-5-nitro-1H-imidazole
CID 9991582
2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide
CID 73331788
N-[2-(dimethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
CID 73331791
1-Methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine
CID 73331933
N-[3-(dimethylamino)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
CID 73331935
N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
CID 73331937

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole (CID 5479) is 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole is CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole?
The InChIKey is HJLSLZFTEKNLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3.
What are the key properties of 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole?
1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole has a molecular weight of 247.28 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole is sourced from PubChem (CID 5479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).