2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

C21H32FN3O4S2 — CID 55975657

IUPAC2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(C(=O)CCC(C)C)CC1
InChIInChI=1S/C21H32FN3O4S2/c1-16(2)8-9-20(26)24-11-13-25(14-12-24)21(27)18(10-15-30-3)23-31(28,29)19-7-5-4-6-17(19)22/h4-7,16,18,23H,8-15H2,1-3H3
InChIKeyRCGPGUAZTHKCDC-UHFFFAOYSA-N
MW473.64 g/mol
LogP2.33
Rot. Bonds10

About 2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 55975657) has the molecular formula C21H32FN3O4S2 and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID55975657
Molecular FormulaC21H32FN3O4S2
Molecular Weight473.64 g/mol
Exact Mass473.18
IUPAC Name2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(C(=O)CCC(C)C)CC1
InChIInChI=1S/C21H32FN3O4S2/c1-16(2)8-9-20(26)24-11-13-25(14-12-24)21(27)18(10-15-30-3)23-31(28,29)19-7-5-4-6-17(19)22/h4-7,16,18,23H,8-15H2,1-3H3
InChIKeyRCGPGUAZTHKCDC-UHFFFAOYSA-N
XLogP2.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 55859325
2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
CID 55396893
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 24537371
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(2-morpholin-4-ylpropyl)butanamide
CID 55638466
2-[(2-fluorophenyl)sulfonylamino]-N-(4-methyl-2-morpholin-4-ylpentyl)-4-methylsulfanylbutanamide
CID 55521691
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55635522
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55527382
N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55338738
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 18108558
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 55588305

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (CID 55975657) is 2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(C(=O)CCC(C)C)CC1.
What is the InChIKey of 2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is RCGPGUAZTHKCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O4S2/c1-16(2)8-9-20(26)24-11-13-25(14-12-24)21(27)18(10-15-30-3)23-31(28,29)19-7-5-4-6-17(19)22/h4-7,16,18,23H,8-15H2,1-3H3.
What are the key properties of 2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 473.64 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 55975657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).