4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide

C17H14FN3O2S — CID 143624204

IUPAC4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide
SMILESNS(=O)c1ccc(-c2nc(C=O)cn2Cc2ccccc2F)cc1
InChIInChI=1S/C17H14FN3O2S/c18-16-4-2-1-3-13(16)9-21-10-14(11-22)20-17(21)12-5-7-15(8-6-12)24(19)23/h1-8,10-11H,9,19H2
InChIKeyCBSHQXNXOPAQCY-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.53
Rot. Bonds5

About 4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide

4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide (PubChem CID 143624204) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide.

Molecular Properties

Compound Name4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide
PubChem CID143624204
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide
SMILESNS(=O)c1ccc(-c2nc(C=O)cn2Cc2ccccc2F)cc1
InChIInChI=1S/C17H14FN3O2S/c18-16-4-2-1-3-13(16)9-21-10-14(11-22)20-17(21)12-5-7-15(8-6-12)24(19)23/h1-8,10-11H,9,19H2
InChIKeyCBSHQXNXOPAQCY-UHFFFAOYSA-N
XLogP2.53
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide?
The IUPAC name of 4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide (CID 143624204) is 4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide.
What is the SMILES notation for 4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide?
The canonical SMILES for 4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide is NS(=O)c1ccc(-c2nc(C=O)cn2Cc2ccccc2F)cc1.
What is the InChIKey of 4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide?
The InChIKey is CBSHQXNXOPAQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c18-16-4-2-1-3-13(16)9-21-10-14(11-22)20-17(21)12-5-7-15(8-6-12)24(19)23/h1-8,10-11H,9,19H2.
What are the key properties of 4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide?
4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide has a molecular weight of 343.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-fluorophenyl)methyl]-4-formylimidazol-2-yl]benzenesulfinamide is sourced from PubChem (CID 143624204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).