2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

C21H26F2N4O3S — CID 26574101

IUPAC2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C21H26F2N4O3S/c1-25(2)17-5-3-16(4-6-17)14-24-21(28)15-26-9-11-27(12-10-26)31(29,30)18-7-8-19(22)20(23)13-18/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,28)
InChIKeyNWKLOADRGARGNX-UHFFFAOYSA-N
MW452.53 g/mol
LogP1.65
Rot. Bonds7

About 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (PubChem CID 26574101) has the molecular formula C21H26F2N4O3S and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
PubChem CID26574101
Molecular FormulaC21H26F2N4O3S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Name2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C21H26F2N4O3S/c1-25(2)17-5-3-16(4-6-17)14-24-21(28)15-26-9-11-27(12-10-26)31(29,30)18-7-8-19(22)20(23)13-18/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,28)
InChIKeyNWKLOADRGARGNX-UHFFFAOYSA-N
XLogP1.65
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 26626254
N-butyl-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 30172353
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylacetamide
CID 4828148
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 40752368
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27185871
N-benzyl-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758132
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 4828514
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 26574095
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 17390954
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzylacetamide
CID 6467232
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9304586
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 27182616

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (CID 26574101) is 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is CN(C)c1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The InChIKey is NWKLOADRGARGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3S/c1-25(2)17-5-3-16(4-6-17)14-24-21(28)15-26-9-11-27(12-10-26)31(29,30)18-7-8-19(22)20(23)13-18/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,28).
What are the key properties of 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide has a molecular weight of 452.53 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 26574101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).