2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

C17H25FN2O3S — CID 18108508

IUPAC2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)CC1
InChIInChI=1S/C17H25FN2O3S/c1-12(2)16(17(21)20-10-8-13(3)9-11-20)19-24(22,23)15-7-5-4-6-14(15)18/h4-7,12-13,16,19H,8-11H2,1-3H3/t16-/m0/s1
InChIKeyPSSPZDUVQJRBGH-INIZCTEOSA-N
MW356.46 g/mol
LogP2.39
Rot. Bonds5

About 2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 18108508) has the molecular formula C17H25FN2O3S and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID18108508
Molecular FormulaC17H25FN2O3S
Molecular Weight356.46 g/mol
Exact Mass356.16
IUPAC Name2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)CC1
InChIInChI=1S/C17H25FN2O3S/c1-12(2)16(17(21)20-10-8-13(3)9-11-20)19-24(22,23)15-7-5-4-6-14(15)18/h4-7,12-13,16,19H,8-11H2,1-3H3/t16-/m0/s1
InChIKeyPSSPZDUVQJRBGH-INIZCTEOSA-N
XLogP2.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 119166127
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 18108558
2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 90586856
2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 119394799
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 55345688
1-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 36941048
2,6-difluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzamide
CID 24540039
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 90586881
cis-(1S,3R)-3-[[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120674830
cis-(1R,3S)-3-[[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120677269

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (CID 18108508) is 2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is CC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)CC1.
What is the InChIKey of 2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is PSSPZDUVQJRBGH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25FN2O3S/c1-12(2)16(17(21)20-10-8-13(3)9-11-20)19-24(22,23)15-7-5-4-6-14(15)18/h4-7,12-13,16,19H,8-11H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 356.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 18108508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).