[5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone

C17H13IN2O3S — CID 102251745

IUPAC[5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)n2cnc(I)c2C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H13IN2O3S/c1-12-7-9-14(10-8-12)24(22,23)20-11-19-17(18)15(20)16(21)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyJKDKCTMGORGUQL-UHFFFAOYSA-N
MW452.27 g/mol
LogP3.26
Rot. Bonds4

About [5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone

[5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone (PubChem CID 102251745) has the molecular formula C17H13IN2O3S and a molecular weight of 452.27 g/mol. Its IUPAC name is [5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone
PubChem CID102251745
Molecular FormulaC17H13IN2O3S
Molecular Weight452.27 g/mol
Exact Mass451.97
IUPAC Name[5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)n2cnc(I)c2C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H13IN2O3S/c1-12-7-9-14(10-8-12)24(22,23)20-11-19-17(18)15(20)16(21)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyJKDKCTMGORGUQL-UHFFFAOYSA-N
XLogP3.26
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone?
The IUPAC name of [5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone (CID 102251745) is [5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone.
What is the SMILES notation for [5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone?
The canonical SMILES for [5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)n2cnc(I)c2C(=O)c2ccccc2)cc1.
What is the InChIKey of [5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone?
The InChIKey is JKDKCTMGORGUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN2O3S/c1-12-7-9-14(10-8-12)24(22,23)20-11-19-17(18)15(20)16(21)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of [5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone?
[5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone has a molecular weight of 452.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone is sourced from PubChem (CID 102251745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).