4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide

C21H26FN3O3S — CID 110497930

IUPAC4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-3-20(23-29(27,28)19-9-7-17(22)8-10-19)21(26)25-13-11-24(12-14-25)18-6-4-5-16(2)15-18/h4-10,15,20,23H,3,11-14H2,1-2H3
InChIKeyQMCSUTVZQIDFCD-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.54
Rot. Bonds6

About 4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide

4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 110497930) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID110497930
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-3-20(23-29(27,28)19-9-7-17(22)8-10-19)21(26)25-13-11-24(12-14-25)18-6-4-5-16(2)15-18/h4-10,15,20,23H,3,11-14H2,1-2H3
InChIKeyQMCSUTVZQIDFCD-UHFFFAOYSA-N
XLogP2.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55462596
4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 94862892
tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate
CID 110497987
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide
CID 110497948
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 4108947
4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 110497991
4-ethoxy-N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144454
4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110901
4-methyl-N-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 27241664
(2S)-2-(4-fluorophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 27041580
(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837587
4-(butan-2-ylsulfamoyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 55624611

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide (CID 110497930) is 4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide is CCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of 4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is QMCSUTVZQIDFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-3-20(23-29(27,28)19-9-7-17(22)8-10-19)21(26)25-13-11-24(12-14-25)18-6-4-5-16(2)15-18/h4-10,15,20,23H,3,11-14H2,1-2H3.
What are the key properties of 4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 419.52 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 110497930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).