3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide

C20H22FN3O3S — CID 78888521

IUPAC3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCc2cccc(F)c2)c1
InChIInChI=1S/C20H22FN3O3S/c1-24-12-4-9-19(24)23-28(26,27)18-8-3-7-17(14-18)22-20(25)11-10-15-5-2-6-16(21)13-15/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,22,25)/b23-19+
InChIKeyAOYJNQTVIITMEC-FCDQGJHFSA-N
MW403.48 g/mol
LogP3.21
Rot. Bonds6

About 3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide

3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide (PubChem CID 78888521) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
PubChem CID78888521
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCc2cccc(F)c2)c1
InChIInChI=1S/C20H22FN3O3S/c1-24-12-4-9-19(24)23-28(26,27)18-8-3-7-17(14-18)22-20(25)11-10-15-5-2-6-16(21)13-15/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,22,25)/b23-19+
InChIKeyAOYJNQTVIITMEC-FCDQGJHFSA-N
XLogP3.21
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 60530628
1-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopentane-1-carboxamide
CID 55882020
3-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 55881257
3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide
CID 76867393
3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 60530654
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 60549512
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 60530520
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55992179
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide
CID 55801696
N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide
CID 55880873
2-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 60530681

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide (CID 78888521) is 3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide is CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCc2cccc(F)c2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide?
The InChIKey is AOYJNQTVIITMEC-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-24-12-4-9-19(24)23-28(26,27)18-8-3-7-17(14-18)22-20(25)11-10-15-5-2-6-16(21)13-15/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,22,25)/b23-19+.
What are the key properties of 3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide?
3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide has a molecular weight of 403.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide is sourced from PubChem (CID 78888521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).