4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

C18H21FN2O2S — CID 110640404

IUPAC4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(N2CCC(CNS(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C18H21FN2O2S/c1-14-2-6-17(7-3-14)21-11-10-15(13-21)12-20-24(22,23)18-8-4-16(19)5-9-18/h2-9,15,20H,10-13H2,1H3
InChIKeyJYGYBKFDNHGBKH-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.94
Rot. Bonds5

About 4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (PubChem CID 110640404) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
PubChem CID110640404
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(N2CCC(CNS(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C18H21FN2O2S/c1-14-2-6-17(7-3-14)21-11-10-15(13-21)12-20-24(22,23)18-8-4-16(19)5-9-18/h2-9,15,20H,10-13H2,1H3
InChIKeyJYGYBKFDNHGBKH-UHFFFAOYSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640709
4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640429
dimethyl 5-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
CID 52522834
dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
CID 52522833
4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108130
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide
CID 126785616
4-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640330
2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 52909919
4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110413676
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110414099
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (CID 110640404) is 4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is Cc1ccc(N2CCC(CNS(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is JYGYBKFDNHGBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-14-2-6-17(7-3-14)21-11-10-15(13-21)12-20-24(22,23)18-8-4-16(19)5-9-18/h2-9,15,20H,10-13H2,1H3.
What are the key properties of 4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 348.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 110640404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).