1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine

C11H14N4O2S — CID 174757485

IUPAC1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine
SMILESCS(=O)(=O)c1ccc(Cn2cnc(N)c2N)cc1
InChIInChI=1S/C11H14N4O2S/c1-18(16,17)9-4-2-8(3-5-9)6-15-7-14-10(12)11(15)13/h2-5,7H,6,12-13H2,1H3
InChIKeyVGOWARXBVBKLAG-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.50
Rot. Bonds3

About 1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine

1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine (PubChem CID 174757485) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine.

Molecular Properties

Compound Name1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine
PubChem CID174757485
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine
SMILESCS(=O)(=O)c1ccc(Cn2cnc(N)c2N)cc1
InChIInChI=1S/C11H14N4O2S/c1-18(16,17)9-4-2-8(3-5-9)6-15-7-14-10(12)11(15)13/h2-5,7H,6,12-13H2,1H3
InChIKeyVGOWARXBVBKLAG-UHFFFAOYSA-N
XLogP0.50
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine?
The IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine (CID 174757485) is 1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine.
What is the SMILES notation for 1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine?
The canonical SMILES for 1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine is CS(=O)(=O)c1ccc(Cn2cnc(N)c2N)cc1.
What is the InChIKey of 1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine?
The InChIKey is VGOWARXBVBKLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-18(16,17)9-4-2-8(3-5-9)6-15-7-14-10(12)11(15)13/h2-5,7H,6,12-13H2,1H3.
What are the key properties of 1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine?
1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine has a molecular weight of 266.33 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine is sourced from PubChem (CID 174757485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).