4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide

C18H21FN2O2S — CID 110413676

IUPAC4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C18H21FN2O2S/c1-14-11-16(19)7-8-18(14)24(22,23)20-12-15-9-10-21(13-15)17-5-3-2-4-6-17/h2-8,11,15,20H,9-10,12-13H2,1H3
InChIKeyBMNIEOPVBRCCMP-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.94
Rot. Bonds5

About 4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide

4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 110413676) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID110413676
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C18H21FN2O2S/c1-14-11-16(19)7-8-18(14)24(22,23)20-12-15-9-10-21(13-15)17-5-3-2-4-6-17/h2-8,11,15,20H,9-10,12-13H2,1H3
InChIKeyBMNIEOPVBRCCMP-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

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Related Compounds

2,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640329
2-methoxy-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640333
4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640404
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
N-[(4-chlorocyclohexyl)methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 106136234
4-ethyl-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640709
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
2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927018
2-chloro-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640667
3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 119038418

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 110413676) is 4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is BMNIEOPVBRCCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-14-11-16(19)7-8-18(14)24(22,23)20-12-15-9-10-21(13-15)17-5-3-2-4-6-17/h2-8,11,15,20H,9-10,12-13H2,1H3.
What are the key properties of 4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide?
4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-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-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 110413676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).