2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

C16H22F2N2O5S2 — CID 90586881

IUPAC2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1c(F)cccc1F)C(=O)N1CCC(S(C)(=O)=O)C1
InChIInChI=1S/C16H22F2N2O5S2/c1-10(2)14(16(21)20-8-7-11(9-20)26(3,22)23)19-27(24,25)15-12(17)5-4-6-13(15)18/h4-6,10-11,14,19H,7-9H2,1-3H3
InChIKeyQYURHXJUUFUXLU-UHFFFAOYSA-N
MW424.49 g/mol
LogP0.91
Rot. Bonds6

About 2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 90586881) has the molecular formula C16H22F2N2O5S2 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID90586881
Molecular FormulaC16H22F2N2O5S2
Molecular Weight424.49 g/mol
Exact Mass424.09
IUPAC Name2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1c(F)cccc1F)C(=O)N1CCC(S(C)(=O)=O)C1
InChIInChI=1S/C16H22F2N2O5S2/c1-10(2)14(16(21)20-8-7-11(9-20)26(3,22)23)19-27(24,25)15-12(17)5-4-6-13(15)18/h4-6,10-11,14,19H,7-9H2,1-3H3
InChIKeyQYURHXJUUFUXLU-UHFFFAOYSA-N
XLogP0.91
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 90586856
2,6-difluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 90586879
2,6-dichloro-N-[1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 90586861
2,6-difluoro-N-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 90586387
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 18108508
1-[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 119166127
2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 119394799
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 18108558
methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate
CID 25039001
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 55345688
N-[(1R)-1-cyclopropylethyl]-2,6-difluorobenzenesulfonamide
CID 8817126
[1-(2-fluorophenyl)cyclopentyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 146121846

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (CID 90586881) is 2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is CC(C)C(NS(=O)(=O)c1c(F)cccc1F)C(=O)N1CCC(S(C)(=O)=O)C1.
What is the InChIKey of 2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is QYURHXJUUFUXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O5S2/c1-10(2)14(16(21)20-8-7-11(9-20)26(3,22)23)19-27(24,25)15-12(17)5-4-6-13(15)18/h4-6,10-11,14,19H,7-9H2,1-3H3.
What are the key properties of 2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 424.49 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 90586881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).