N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide

C21H25ClFN3O3S — CID 55345688

IUPACN-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClFN3O3S/c1-15(2)20(24-30(28,29)19-9-4-3-8-18(19)23)21(27)26-12-10-25(11-13-26)17-7-5-6-16(22)14-17/h3-9,14-15,20,24H,10-13H2,1-2H3
InChIKeyPTSXXTLWJXWNEE-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.13
Rot. Bonds6

About N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide

N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 55345688) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID55345688
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC NameN-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClFN3O3S/c1-15(2)20(24-30(28,29)19-9-4-3-8-18(19)23)21(27)26-12-10-25(11-13-26)17-7-5-6-16(22)14-17/h3-9,14-15,20,24H,10-13H2,1-2H3
InChIKeyPTSXXTLWJXWNEE-UHFFFAOYSA-N
XLogP3.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 18108558
1-[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 119166127
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 18108508
2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 90586856
N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 42909980
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862790
N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 37350876
2-chloro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 110348840
2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 119394799
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
4-(3-chlorophenyl)-N-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)piperazine-1-carboxamide
CID 53368553

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide (CID 55345688) is N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide is CC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is PTSXXTLWJXWNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-15(2)20(24-30(28,29)19-9-4-3-8-18(19)23)21(27)26-12-10-25(11-13-26)17-7-5-6-16(22)14-17/h3-9,14-15,20,24H,10-13H2,1-2H3.
What are the key properties of N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 453.97 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 55345688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).