2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole

C11H12N3O4S2- — CID 102148462

IUPAC2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole
SMILESCOc1ccc(-c2nc(N)n(C)c2SS(=O)(=O)[O-])cc1
InChIInChI=1S/C11H13N3O4S2/c1-14-10(19-20(15,16)17)9(13-11(14)12)7-3-5-8(18-2)6-4-7/h3-6H,1-2H3,(H2,12,13)(H,15,16,17)/p-1
InChIKeyCCJRKLGKLWSYTN-UHFFFAOYSA-M
MW314.37 g/mol
LogP1.23
Rot. Bonds4

About 2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole

2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole (PubChem CID 102148462) has the molecular formula C11H12N3O4S2- and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole
PubChem CID102148462
Molecular FormulaC11H12N3O4S2-
Molecular Weight314.37 g/mol
Exact Mass314.03
IUPAC Name2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole
SMILESCOc1ccc(-c2nc(N)n(C)c2SS(=O)(=O)[O-])cc1
InChIInChI=1S/C11H13N3O4S2/c1-14-10(19-20(15,16)17)9(13-11(14)12)7-3-5-8(18-2)6-4-7/h3-6H,1-2H3,(H2,12,13)(H,15,16,17)/p-1
InChIKeyCCJRKLGKLWSYTN-UHFFFAOYSA-M
XLogP1.23
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-3-methyltriazol-4-amine
CID 83638320
1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine
CID 158935224
5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-amine
CID 35754869
N-[5-(4-methoxyphenyl)-2-methyltriazol-4-yl]-N,4-dimethylbenzenesulfonamide
CID 177478760
4-(4-methoxyphenyl)-1-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
CID 104519661
3-(4-methoxyphenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-amine
CID 80523679
3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-4-amine
CID 83205030
4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde
CID 88860665
5-(6-methoxynaphthalen-2-yl)-2,3-dimethylimidazol-4-amine
CID 62226138
2,3,4,5-tetrafluoro-6-(4-methoxyphenyl)pyridine
CID 102219519
4-chloro-5-(4-methoxyphenyl)-1-methylpyrazol-3-amine
CID 83912296
4-[1-ethyl-4-(4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide
CID 19355888

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole (CID 102148462) is 2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole is COc1ccc(-c2nc(N)n(C)c2SS(=O)(=O)[O-])cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole?
The InChIKey is CCJRKLGKLWSYTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N3O4S2/c1-14-10(19-20(15,16)17)9(13-11(14)12)7-3-5-8(18-2)6-4-7/h3-6H,1-2H3,(H2,12,13)(H,15,16,17)/p-1.
What are the key properties of 2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole?
2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole has a molecular weight of 314.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole is sourced from PubChem (CID 102148462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).