2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid

C16H16N2O3S — CID 11445528

IUPAC2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C1=NCCN1Cc1ccccc1
InChIInChI=1S/C16H16N2O3S/c19-22(20,21)15-9-5-4-8-14(15)16-17-10-11-18(16)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20,21)
InChIKeyCBJPVEKMHRAQNF-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.20
Rot. Bonds4

About 2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid

2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid (PubChem CID 11445528) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid
PubChem CID11445528
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C1=NCCN1Cc1ccccc1
InChIInChI=1S/C16H16N2O3S/c19-22(20,21)15-9-5-4-8-14(15)16-17-10-11-18(16)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20,21)
InChIKeyCBJPVEKMHRAQNF-UHFFFAOYSA-N
XLogP2.20
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-(2-phenylethyl)-4,5-dihydroimidazole
CID 86006012
ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate
CID 132776206
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
2-[2-(2-chlorophenyl)phenyl]benzenesulfonic acid
CID 87704061
azulene-1-sulfonic acid
CID 159727462
3-(2-phenyl-4,5-dihydroimidazol-1-yl)propanoic acid
CID 57110015
3-[(E)-2-(1-benzyl-4,5-dihydroimidazol-2-yl)ethenyl]pyridine
CID 11747457
1-benzyl-N-(naphthalen-2-ylmethyl)-4,5-dihydroimidazol-2-amine;hydroiodide
CID 166367101
1-benzyl-2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophen-3-yl]-4,5-dihydroimidazole
CID 11583340
1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid
CID 141343948
benzoic acid;2-(chloromethyl)benzenesulfonic acid
CID 88766672
1-(1-benzyl-4,5-dihydroimidazol-2-yl)-N-phenylpiperidine-3-sulfonamide;hydroiodide
CID 166350730

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid?
The IUPAC name of 2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid (CID 11445528) is 2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1C1=NCCN1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid?
The InChIKey is CBJPVEKMHRAQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-22(20,21)15-9-5-4-8-14(15)16-17-10-11-18(16)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20,21).
What are the key properties of 2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid?
2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid has a molecular weight of 316.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-4,5-dihydroimidazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 11445528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).