4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide

C18H29F2N5O2S — CID 109450827

IUPAC4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H29F2N5O2S/c1-4-28(26,27)23(3)9-5-8-22-18(21-2)25-12-10-24(11-13-25)17-14-15(19)6-7-16(17)20/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,22)
InChIKeySCKDKJWGALDSCK-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.33
Rot. Bonds7

About 4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 109450827) has the molecular formula C18H29F2N5O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID109450827
Molecular FormulaC18H29F2N5O2S
Molecular Weight417.53 g/mol
Exact Mass417.20
IUPAC Name4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H29F2N5O2S/c1-4-28(26,27)23(3)9-5-8-22-18(21-2)25-12-10-24(11-13-25)17-14-15(19)6-7-16(17)20/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,22)
InChIKeySCKDKJWGALDSCK-UHFFFAOYSA-N
XLogP1.33
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148849
4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450610
4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177640
4-(2,5-difluorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450974
4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109451611
3-[2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109451109
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 109450805
N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450410
N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109451318
N-[2-(benzenesulfinyl)ethyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 109451285
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167903

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide (CID 109450827) is 4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide is CCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is SCKDKJWGALDSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N5O2S/c1-4-28(26,27)23(3)9-5-8-22-18(21-2)25-12-10-24(11-13-25)17-14-15(19)6-7-16(17)20/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,22).
What are the key properties of 4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 417.53 g/mol, XLogP of 1.33, 7 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-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 109450827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).