2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

C22H27F2N3O3S — CID 24664399

IUPAC2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccc(F)cc3F)CC2)cc1C
InChIInChI=1S/C22H27F2N3O3S/c1-16-4-7-20(12-17(16)2)31(29,30)27-10-8-26(9-11-27)22(28)15-25(3)14-18-5-6-19(23)13-21(18)24/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeyORDIXOMYVHMNEX-UHFFFAOYSA-N
MW451.54 g/mol
LogP2.55
Rot. Bonds6

About 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 24664399) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID24664399
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccc(F)cc3F)CC2)cc1C
InChIInChI=1S/C22H27F2N3O3S/c1-16-4-7-20(12-17(16)2)31(29,30)27-10-8-26(9-11-27)22(28)15-25(3)14-18-5-6-19(23)13-21(18)24/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeyORDIXOMYVHMNEX-UHFFFAOYSA-N
XLogP2.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24664397
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 4824777
N-cyclopropyl-2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]acetamide
CID 8910156
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 24566462
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 8908808
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62134144
2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 28705564
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone
CID 55864248
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 64770262
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422556

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 24664399) is 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccc(F)cc3F)CC2)cc1C.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is ORDIXOMYVHMNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-16-4-7-20(12-17(16)2)31(29,30)27-10-8-26(9-11-27)22(28)15-25(3)14-18-5-6-19(23)13-21(18)24/h4-7,12-13H,8-11,14-15H2,1-3H3.
What are the key properties of 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 451.54 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 24664399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).