3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide

C18H21FN2O2S — CID 166402631

IUPAC3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide
SMILESCN(Cc1cccc(N2CCCC2)c1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H21FN2O2S/c1-20(24(22,23)18-9-5-7-16(19)13-18)14-15-6-4-8-17(12-15)21-10-2-3-11-21/h4-9,12-13H,2-3,10-11,14H2,1H3
InChIKeyZJXXIBPKGYHDRU-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.25
Rot. Bonds5

About 3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide

3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide (PubChem CID 166402631) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide
PubChem CID166402631
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide
SMILESCN(Cc1cccc(N2CCCC2)c1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H21FN2O2S/c1-20(24(22,23)18-9-5-7-16(19)13-18)14-15-6-4-8-17(12-15)21-10-2-3-11-21/h4-9,12-13H,2-3,10-11,14H2,1H3
InChIKeyZJXXIBPKGYHDRU-UHFFFAOYSA-N
XLogP3.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534239
N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391407
1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504610
1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504593
N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 78793283
3-amino-N-[(3-fluorophenyl)methyl]-N,5-dimethylbenzenesulfonamide
CID 43256607
3-fluoro-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 63265596
N-[(4-fluorophenyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 47103944
N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide
CID 59826329
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
N-benzyl-3-ethyl-N-methylbenzenesulfonamide
CID 90124269
4-fluoro-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 112787889

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide (CID 166402631) is 3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide is CN(Cc1cccc(N2CCCC2)c1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide?
The InChIKey is ZJXXIBPKGYHDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-20(24(22,23)18-9-5-7-16(19)13-18)14-15-6-4-8-17(12-15)21-10-2-3-11-21/h4-9,12-13H,2-3,10-11,14H2,1H3.
What are the key properties of 3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide?
3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide has a molecular weight of 348.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 166402631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).