4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide

C20H24F2N4O2S — CID 109450805

IUPAC4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(S(C)(=O)=O)cc1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H24F2N4O2S/c1-23-20(24-14-15-3-6-17(7-4-15)29(2,27)28)26-11-9-25(10-12-26)19-13-16(21)5-8-18(19)22/h3-8,13H,9-12,14H2,1-2H3,(H,23,24)
InChIKeyMSASLHZBCONUCE-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.27
Rot. Bonds4

About 4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 109450805) has the molecular formula C20H24F2N4O2S and a molecular weight of 422.50 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
PubChem CID109450805
Molecular FormulaC20H24F2N4O2S
Molecular Weight422.50 g/mol
Exact Mass422.16
IUPAC Name4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(S(C)(=O)=O)cc1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H24F2N4O2S/c1-23-20(24-14-15-3-6-17(7-4-15)29(2,27)28)26-11-9-25(10-12-26)19-13-16(21)5-8-18(19)22/h3-8,13H,9-12,14H2,1-2H3,(H,23,24)
InChIKeyMSASLHZBCONUCE-UHFFFAOYSA-N
XLogP2.27
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-difluorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451022
N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450836
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206351
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
CID 109450581
4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451577
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264150
4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450610
4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 109450827
4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 109450547
4-(2,5-difluorophenyl)-N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451417
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide (CID 109450805) is 4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccc(S(C)(=O)=O)cc1)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is MSASLHZBCONUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2S/c1-23-20(24-14-15-3-6-17(7-4-15)29(2,27)28)26-11-9-25(10-12-26)19-13-16(21)5-8-18(19)22/h3-8,13H,9-12,14H2,1-2H3,(H,23,24).
What are the key properties of 4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 422.50 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109450805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).