(E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide

C12H12N4O4S — CID 142426958

IUPAC(E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide
SMILESCc1cn(-c2cc(/C=C/S(N)(=O)=O)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C12H12N4O4S/c1-9-7-15(8-14-9)11-4-10(2-3-21(13,19)20)5-12(6-11)16(17)18/h2-8H,1H3,(H2,13,19,20)/b3-2+
InChIKeyGEKKCMUKWUJGJQ-NSCUHMNNSA-N
MW308.32 g/mol
LogP1.35
Rot. Bonds4

About (E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide

(E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide (PubChem CID 142426958) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is (E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide
PubChem CID142426958
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name(E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide
SMILESCc1cn(-c2cc(/C=C/S(N)(=O)=O)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C12H12N4O4S/c1-9-7-15(8-14-9)11-4-10(2-3-21(13,19)20)5-12(6-11)16(17)18/h2-8H,1H3,(H2,13,19,20)/b3-2+
InChIKeyGEKKCMUKWUJGJQ-NSCUHMNNSA-N
XLogP1.35
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
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-(3-bromo-5-nitrophenyl)-4-methylimidazole
CID 142426818
ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
CID 143370864
1-(3-butyl-5-nitrophenyl)-4-methylimidazole
CID 142426844
(Z)-3-(3-bromo-5-nitrophenyl)prop-2-enamide
CID 91679777
[3-(3,5-dimethylpyrazol-1-yl)-5-nitrophenyl]hydrazine
CID 80900658
3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol
CID 169453704
(E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol
CID 91679783
4-methyl-1-(2,4,6-trifluoro-3-methyl-5-nitrophenyl)imidazole
CID 122639893
2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776
4-methyl-1-(3,4,5-trimethoxyphenyl)imidazole
CID 147782659
4-[4-(4-nitrophenyl)imidazol-1-yl]aniline
CID 58324091
2-methyl-5-(4-methylimidazol-1-yl)benzamide
CID 68604922

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide?
The IUPAC name of (E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide (CID 142426958) is (E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide?
The canonical SMILES for (E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide is Cc1cn(-c2cc(/C=C/S(N)(=O)=O)cc([N+](=O)[O-])c2)cn1.
What is the InChIKey of (E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide?
The InChIKey is GEKKCMUKWUJGJQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-9-7-15(8-14-9)11-4-10(2-3-21(13,19)20)5-12(6-11)16(17)18/h2-8H,1H3,(H2,13,19,20)/b3-2+.
What are the key properties of (E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide?
(E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide has a molecular weight of 308.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]ethenesulfonamide is sourced from PubChem (CID 142426958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).