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

C18H30FN5O2S — CID 111148849

IUPACN-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H30FN5O2S/c1-4-27(25,26)22(3)11-7-10-21-18(20-2)24-14-12-23(13-15-24)17-9-6-5-8-16(17)19/h5-6,8-9H,4,7,10-15H2,1-3H3,(H,20,21)
InChIKeyPSGISGWBJKLCCU-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.19
Rot. Bonds7

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

N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111148849) has the molecular formula C18H30FN5O2S and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111148849
Molecular FormulaC18H30FN5O2S
Molecular Weight399.54 g/mol
Exact Mass399.21
IUPAC NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H30FN5O2S/c1-4-27(25,26)22(3)11-7-10-21-18(20-2)24-14-12-23(13-15-24)17-9-6-5-8-16(17)19/h5-6,8-9H,4,7,10-15H2,1-3H3,(H,20,21)
InChIKeyPSGISGWBJKLCCU-UHFFFAOYSA-N
XLogP1.19
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.19
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

4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177640
4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 109450827
3-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N,N-dimethylpropanamide
CID 111148259
N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149105
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167903
4-(2-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177888
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
4-(2-fluorophenyl)-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111148895
tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111149232
4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450610
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409
N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111148643

Frequently Asked Questions

What is the IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (CID 111148849) is N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is CCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is PSGISGWBJKLCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN5O2S/c1-4-27(25,26)22(3)11-7-10-21-18(20-2)24-14-12-23(13-15-24)17-9-6-5-8-16(17)19/h5-6,8-9H,4,7,10-15H2,1-3H3,(H,20,21).
What are the key properties of N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 399.54 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111148849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).