[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone

C17H15F2NO3S — CID 90584821

IUPAC[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H15F2NO3S/c18-12-6-7-15(16(19)10-12)17(21)20-9-8-14(11-20)24(22,23)13-4-2-1-3-5-13/h1-7,10,14H,8-9,11H2
InChIKeyUIPDYGFXUORCEM-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.65
Rot. Bonds3

About [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone

[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone (PubChem CID 90584821) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone
PubChem CID90584821
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H15F2NO3S/c18-12-6-7-15(16(19)10-12)17(21)20-9-8-14(11-20)24(22,23)13-4-2-1-3-5-13/h1-7,10,14H,8-9,11H2
InChIKeyUIPDYGFXUORCEM-UHFFFAOYSA-N
XLogP2.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-difluorophenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585099
(3-aminopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 62069041
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone
CID 90586698
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
CID 90584913
(3S)-3-(benzenesulfonyl)-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 97354940
(3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 80677225
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 90584942
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 73168116
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 90584897
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734174
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 97354905
[1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidin-4-yl]-phenylmethanone
CID 38175445

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone (CID 90584821) is [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone is O=C(c1ccc(F)cc1F)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is UIPDYGFXUORCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c18-12-6-7-15(16(19)10-12)17(21)20-9-8-14(11-20)24(22,23)13-4-2-1-3-5-13/h1-7,10,14H,8-9,11H2.
What are the key properties of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone?
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 351.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 90584821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).