2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole

C12H13N3O4S — CID 775475

IUPAC2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole
SMILESCCc1nc(C)cn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O4S/c1-3-12-13-9(2)8-14(12)20(18,19)11-6-4-10(5-7-11)15(16)17/h4-8H,3H2,1-2H3
InChIKeyVDFAVLBYKKJMEJ-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.90
Rot. Bonds4

About 2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole

2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole (PubChem CID 775475) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole.

Molecular Properties

Compound Name2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole
PubChem CID775475
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole
SMILESCCc1nc(C)cn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O4S/c1-3-12-13-9(2)8-14(12)20(18,19)11-6-4-10(5-7-11)15(16)17/h4-8H,3H2,1-2H3
InChIKeyVDFAVLBYKKJMEJ-UHFFFAOYSA-N
XLogP1.90
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.90
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

N-[3-(1H-imidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
CID 2952423
2-Ethyl-1-(2-nitro-benzenesulfonyl)-1H-imidazole
CID 699058
4-amino-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 4130652
N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzenesulfonamide
CID 44300663
US8980932, 6a (DH307)
CID 72713106
US8980932, 6d (DH308)
CID 72713108
1H-Benzimidazole, 1-[(4-nitrophenyl)sulfonyl]-
CID 711149
N-{4-[(4-methyl-1H-imidazol-1-yl)sulfonyl]phenyl}acetamide
CID 651514
2-Ethyl-1-(3-nitro-benzenesulfonyl)-1H-imidazole
CID 839472
1-[(2-chloro-5-nitrophenyl)sulfonyl]-2-ethyl-4-methyl-1H-imidazole
CID 839482
(2-Imidazol-4-ylethyl)[(4-nitrophenyl)sulfonyl]amine
CID 4130488
N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide
CID 4788357

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole?
The IUPAC name of 2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole (CID 775475) is 2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole.
What is the SMILES notation for 2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole?
The canonical SMILES for 2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole is CCc1nc(C)cn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole?
The InChIKey is VDFAVLBYKKJMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-3-12-13-9(2)8-14(12)20(18,19)11-6-4-10(5-7-11)15(16)17/h4-8H,3H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole?
2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole has a molecular weight of 295.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-1-(4-nitrophenyl)sulfonylimidazole is sourced from PubChem (CID 775475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).