2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine

C21H25ClFNO2S — CID 22250478

IUPAC2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C(CCCCCl)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H25ClFNO2S/c1-16-5-12-20(13-6-16)27(25,26)24-19(4-2-3-15-22)11-14-21(24)17-7-9-18(23)10-8-17/h5-10,12-13,19,21H,2-4,11,14-15H2,1H3
InChIKeySHZSFXPMWPHZEC-UHFFFAOYSA-N
MW409.95 g/mol
LogP5.44
Rot. Bonds7

About 2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine

2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 22250478) has the molecular formula C21H25ClFNO2S and a molecular weight of 409.95 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID22250478
Molecular FormulaC21H25ClFNO2S
Molecular Weight409.95 g/mol
Exact Mass409.13
IUPAC Name2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C(CCCCCl)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H25ClFNO2S/c1-16-5-12-20(13-6-16)27(25,26)24-19(4-2-3-15-22)11-14-21(24)17-7-9-18(23)10-8-17/h5-10,12-13,19,21H,2-4,11,14-15H2,1H3
InChIKeySHZSFXPMWPHZEC-UHFFFAOYSA-N
XLogP5.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.95
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-1-tosylpyrrolidine
CID 17950211
N-Benzyl-N-isopropyl-4-methyl-benzenesulfonamide
CID 668963
(2S)-2-(4-Fluorophenyl)-1-(4-methylbenzene-1-sulfonyl)pyrrolidine
CID 32681978
N-benzyl-N-methyl-4-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 59826001
N-benzyl-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 779504
(2R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 6977766
(2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 127036380
(2R,4R)-4-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 127036381
(2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 127037222
(2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 127037449
6-benzyl-4-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 17748219
(2R)-2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine
CID 32682004

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine (CID 22250478) is 2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2C(CCCCCl)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is SHZSFXPMWPHZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO2S/c1-16-5-12-20(13-6-16)27(25,26)24-19(4-2-3-15-22)11-14-21(24)17-7-9-18(23)10-8-17/h5-10,12-13,19,21H,2-4,11,14-15H2,1H3.
What are the key properties of 2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 409.95 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 22250478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).