4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol

C21H26FNO3S — CID 10135069

IUPAC4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol
SMILESCc1ccc(S(=O)(=O)N2C(CCCCO)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H26FNO3S/c1-16-5-12-20(13-6-16)27(25,26)23-19(4-2-3-15-24)11-14-21(23)17-7-9-18(22)10-8-17/h5-10,12-13,19,21,24H,2-4,11,14-15H2,1H3
InChIKeyXELWWSULVWYGAK-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.19
Rot. Bonds7

About 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol

4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol (PubChem CID 10135069) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol
PubChem CID10135069
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC Name4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol
SMILESCc1ccc(S(=O)(=O)N2C(CCCCO)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H26FNO3S/c1-16-5-12-20(13-6-16)27(25,26)23-19(4-2-3-15-24)11-14-21(23)17-7-9-18(22)10-8-17/h5-10,12-13,19,21,24H,2-4,11,14-15H2,1H3
InChIKeyXELWWSULVWYGAK-UHFFFAOYSA-N
XLogP4.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-1-tosylpyrrolidine
CID 17950211
(2S)-2-(4-Fluorophenyl)-1-(4-methylbenzene-1-sulfonyl)pyrrolidine
CID 32681978
2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol
CID 16746534
[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
CID 127037223
(2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine
CID 127037224
[(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
CID 127037390
[(2S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
CID 127037391
[(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
CID 127037389
2-(4-Fluorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122375222
3-Fluoro-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 76445361
N-[5-(3-fluorophenyl)-4-hydroxypentyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 135068629
(2S)-2-(4-fluorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 155937435

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol?
The IUPAC name of 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol (CID 10135069) is 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol is Cc1ccc(S(=O)(=O)N2C(CCCCO)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol?
The InChIKey is XELWWSULVWYGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3S/c1-16-5-12-20(13-6-16)27(25,26)23-19(4-2-3-15-24)11-14-21(23)17-7-9-18(22)10-8-17/h5-10,12-13,19,21,24H,2-4,11,14-15H2,1H3.
What are the key properties of 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol?
4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol has a molecular weight of 391.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butan-1-ol is sourced from PubChem (CID 10135069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).