1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole

C17H15N3O5S — CID 110534191

IUPAC1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole
SMILESCCOc1ccc(-c2nccn2S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O5S/c1-2-25-16-9-8-13(12-15(16)20(21)22)17-18-10-11-19(17)26(23,24)14-6-4-3-5-7-14/h3-12H,2H2,1H3
InChIKeyDFPLAUBYBBPXPI-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.09
Rot. Bonds6

About 1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole

1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole (PubChem CID 110534191) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole
PubChem CID110534191
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole
SMILESCCOc1ccc(-c2nccn2S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O5S/c1-2-25-16-9-8-13(12-15(16)20(21)22)17-18-10-11-19(17)26(23,24)14-6-4-3-5-7-14/h3-12H,2H2,1H3
InChIKeyDFPLAUBYBBPXPI-UHFFFAOYSA-N
XLogP3.09
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.09
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'}

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Related Compounds

1-(benzenesulfonyl)-2-(4-ethoxyphenyl)imidazole
CID 110537183
1-(benzenesulfonyl)-2-(3-methylphenyl)imidazole
CID 110538672
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
2-(4-ethoxy-3-nitrophenyl)-8-methylimidazo[1,2-a]pyridine
CID 1204461
1-(benzenesulfonyl)-2-(4-propan-2-yloxyphenyl)imidazole
CID 110536342
1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene
CID 90953936
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole
CID 110531347
[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine
CID 84761551
(NZ)-N-[(2,4-diethoxy-5-nitrophenyl)methylidene]benzenesulfonamide
CID 110518805
sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole
CID 161193343

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole?
The IUPAC name of 1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole (CID 110534191) is 1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole?
The canonical SMILES for 1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole is CCOc1ccc(-c2nccn2S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole?
The InChIKey is DFPLAUBYBBPXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-2-25-16-9-8-13(12-15(16)20(21)22)17-18-10-11-19(17)26(23,24)14-6-4-3-5-7-14/h3-12H,2H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole?
1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole has a molecular weight of 373.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole is sourced from PubChem (CID 110534191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).