2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole

C22H22N4O2S2 — CID 15040032

IUPAC2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole
SMILESCn1ccnc1S(=O)(=O)CCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C22H22N4O2S2/c1-26-14-13-23-22(26)30(27,28)16-8-15-29-21-24-19(17-9-4-2-5-10-17)20(25-21)18-11-6-3-7-12-18/h2-7,9-14H,8,15-16H2,1H3,(H,24,25)
InChIKeyQQSXANKLBSHBIH-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.43
Rot. Bonds8

About 2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole

2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole (PubChem CID 15040032) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole.

Molecular Properties

Compound Name2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole
PubChem CID15040032
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole
SMILESCn1ccnc1S(=O)(=O)CCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C22H22N4O2S2/c1-26-14-13-23-22(26)30(27,28)16-8-15-29-21-24-19(17-9-4-2-5-10-17)20(25-21)18-11-6-3-7-12-18/h2-7,9-14H,8,15-16H2,1H3,(H,24,25)
InChIKeyQQSXANKLBSHBIH-UHFFFAOYSA-N
XLogP4.43
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole?
The IUPAC name of 2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole (CID 15040032) is 2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole.
What is the SMILES notation for 2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole?
The canonical SMILES for 2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole is Cn1ccnc1S(=O)(=O)CCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.
What is the InChIKey of 2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole?
The InChIKey is QQSXANKLBSHBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-26-14-13-23-22(26)30(27,28)16-8-15-29-21-24-19(17-9-4-2-5-10-17)20(25-21)18-11-6-3-7-12-18/h2-7,9-14H,8,15-16H2,1H3,(H,24,25).
What are the key properties of 2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole?
2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole has a molecular weight of 438.58 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylimidazol-2-yl)sulfonylpropylsulfanyl]-4,5-diphenyl-1H-imidazole is sourced from PubChem (CID 15040032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).