2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C21H27FN4O5S2 — CID 28580190

IUPAC2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)CC2)cc1
InChIInChI=1S/C21H27FN4O5S2/c1-17-4-10-20(11-5-17)32(28,29)25-14-12-24(13-15-25)21(27)16-26(33(30,31)23(2)3)19-8-6-18(22)7-9-19/h4-11H,12-16H2,1-3H3
InChIKeyXGRCTWFYALYKPX-UHFFFAOYSA-N
MW498.60 g/mol
LogP1.28
Rot. Bonds7

About 2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 28580190) has the molecular formula C21H27FN4O5S2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID28580190
Molecular FormulaC21H27FN4O5S2
Molecular Weight498.60 g/mol
Exact Mass498.14
IUPAC Name2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)CC2)cc1
InChIInChI=1S/C21H27FN4O5S2/c1-17-4-10-20(11-5-17)32(28,29)25-14-12-24(13-15-25)21(27)16-26(33(30,31)23(2)3)19-8-6-18(22)7-9-19/h4-11H,12-16H2,1-3H3
InChIKeyXGRCTWFYALYKPX-UHFFFAOYSA-N
XLogP1.28
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
N-(4-fluorophenyl)-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1009849
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[N-(dimethylsulfamoyl)-4-fluoroanilino]ethanone
CID 50807994
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 2950979
2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-N-(4-methylphenyl)acetamide
CID 53283197
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 126262098
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 24552239
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide
CID 43900929
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 51344904

Frequently Asked Questions

What is the IUPAC name of 2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 28580190) is 2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)CC2)cc1.
What is the InChIKey of 2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is XGRCTWFYALYKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O5S2/c1-17-4-10-20(11-5-17)32(28,29)25-14-12-24(13-15-25)21(27)16-26(33(30,31)23(2)3)19-8-6-18(22)7-9-19/h4-11H,12-16H2,1-3H3.
What are the key properties of 2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 498.60 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 28580190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).