5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide

C22H29FN2O2S — CID 52938474

IUPAC5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NC1CCN(Cc2ccc(CC(C)C)cc2)C1
InChIInChI=1S/C22H29FN2O2S/c1-16(2)12-18-5-7-19(8-6-18)14-25-11-10-21(15-25)24-28(26,27)22-13-20(23)9-4-17(22)3/h4-9,13,16,21,24H,10-12,14-15H2,1-3H3
InChIKeyCTIUWAMAQKFYBW-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.89
Rot. Bonds7

About 5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide

5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 52938474) has the molecular formula C22H29FN2O2S and a molecular weight of 404.55 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID52938474
Molecular FormulaC22H29FN2O2S
Molecular Weight404.55 g/mol
Exact Mass404.19
IUPAC Name5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NC1CCN(Cc2ccc(CC(C)C)cc2)C1
InChIInChI=1S/C22H29FN2O2S/c1-16(2)12-18-5-7-19(8-6-18)14-25-11-10-21(15-25)24-28(26,27)22-13-20(23)9-4-17(22)3/h4-9,13,16,21,24H,10-12,14-15H2,1-3H3
InChIKeyCTIUWAMAQKFYBW-UHFFFAOYSA-N
XLogP3.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pf-04455242
CID 44599828
4''-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-biphenyl-4-sulfonic Acid Ethylamide
CID 23649185
N-benzyl-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24886136
2-(4-Fluorophenyl)-1-tosylpyrrolidine
CID 17950211
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 4794396
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propylbenzenesulfonamide
CID 24885663
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 24885664
N-(cyclopropylmethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24886138
(2S)-2-(4-Fluorophenyl)-1-(4-methylbenzene-1-sulfonyl)pyrrolidine
CID 32681978
3-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 44254050
N-ethyl-3-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 44254134
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)benzenesulfonamide
CID 44411626

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide (CID 52938474) is 5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)NC1CCN(Cc2ccc(CC(C)C)cc2)C1.
What is the InChIKey of 5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is CTIUWAMAQKFYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O2S/c1-16(2)12-18-5-7-19(8-6-18)14-25-11-10-21(15-25)24-28(26,27)22-13-20(23)9-4-17(22)3/h4-9,13,16,21,24H,10-12,14-15H2,1-3H3.
What are the key properties of 5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide?
5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 404.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 52938474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).