N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide

C21H22FN3O3S — CID 87888587

IUPACN-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide
SMILESCC(C)C(c1nc(-c2ccc(F)cc2)c(C=O)[nH]1)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22FN3O3S/c1-14(2)20(25(3)29(27,28)17-7-5-4-6-8-17)21-23-18(13-26)19(24-21)15-9-11-16(22)12-10-15/h4-14,20H,1-3H3,(H,23,24)
InChIKeyIJVOGQAKCGMLPT-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.05
Rot. Bonds7

About N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide

N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide (PubChem CID 87888587) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide
PubChem CID87888587
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide
SMILESCC(C)C(c1nc(-c2ccc(F)cc2)c(C=O)[nH]1)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22FN3O3S/c1-14(2)20(25(3)29(27,28)17-7-5-4-6-8-17)21-23-18(13-26)19(24-21)15-9-11-16(22)12-10-15/h4-14,20H,1-3H3,(H,23,24)
InChIKeyIJVOGQAKCGMLPT-UHFFFAOYSA-N
XLogP4.05
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.05
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 N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide (CID 87888587) is N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide is CC(C)C(c1nc(-c2ccc(F)cc2)c(C=O)[nH]1)N(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide?
The InChIKey is IJVOGQAKCGMLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-14(2)20(25(3)29(27,28)17-7-5-4-6-8-17)21-23-18(13-26)19(24-21)15-9-11-16(22)12-10-15/h4-14,20H,1-3H3,(H,23,24).
What are the key properties of N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide?
N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide has a molecular weight of 415.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorophenyl)-5-formyl-1H-imidazol-2-yl]-2-methylpropyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 87888587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).