[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone

C21H19FN2O3S — CID 90586698

IUPAC[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H19FN2O3S/c22-17-8-6-15(7-9-17)16-12-20(23-13-16)21(25)24-11-10-19(14-24)28(26,27)18-4-2-1-3-5-18/h1-9,12-13,19,23H,10-11,14H2
InChIKeyFZNIXOJLBIYGPH-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.51
Rot. Bonds4

About [3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone

[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone (PubChem CID 90586698) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is [3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone
PubChem CID90586698
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H19FN2O3S/c22-17-8-6-15(7-9-17)16-12-20(23-13-16)21(25)24-11-10-19(14-24)28(26,27)18-4-2-1-3-5-18/h1-9,12-13,19,23H,10-11,14H2
InChIKeyFZNIXOJLBIYGPH-UHFFFAOYSA-N
XLogP3.51
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone
CID 90584821
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 90584942
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 90586593
(3S)-3-(benzenesulfonyl)-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 97354940
[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
CID 90592247
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 90586790
[3-(4-fluorophenyl)azepan-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone
CID 121146282
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 90586727
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129373838
[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257413
[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 119102331
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 90584897

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone?
The IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone (CID 90586698) is [3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone.
What is the SMILES notation for [3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone?
The canonical SMILES for [3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone is O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone?
The InChIKey is FZNIXOJLBIYGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c22-17-8-6-15(7-9-17)16-12-20(23-13-16)21(25)24-11-10-19(14-24)28(26,27)18-4-2-1-3-5-18/h1-9,12-13,19,23H,10-11,14H2.
What are the key properties of [3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone?
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone has a molecular weight of 398.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone is sourced from PubChem (CID 90586698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).