N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

C18H31N5O3S — CID 111242999

IUPACN-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H31N5O3S/c1-4-27(24,25)21-11-5-10-20-18(19-2)23-14-12-22(13-15-23)16-6-8-17(26-3)9-7-16/h6-9,21H,4-5,10-15H2,1-3H3,(H,19,20)
InChIKeyGUSBYIYFQMIHQW-UHFFFAOYSA-N
MW397.55 g/mol
LogP0.72
Rot. Bonds8

About N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111242999) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111242999
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC NameN-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H31N5O3S/c1-4-27(24,25)21-11-5-10-20-18(19-2)23-14-12-22(13-15-23)16-6-8-17(26-3)9-7-16/h6-9,21H,4-5,10-15H2,1-3H3,(H,19,20)
InChIKeyGUSBYIYFQMIHQW-UHFFFAOYSA-N
XLogP0.72
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(methanesulfonamido)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111243251
N-[4-(2-methoxyethoxy)butyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242357
N-[2-(2-butoxyethoxy)ethyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111499422
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234153
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207263
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242149
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210034
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
4-(4-methoxyphenyl)-N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111243141
4-(4-methoxyphenyl)-N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111243055
4-(4-methoxyphenyl)-N'-methyl-N-(4-phenylmethoxybutyl)piperazine-1-carboximidamide
CID 111242845

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111242999) is N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is CCS(=O)(=O)NCCCN/C(=N\C)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is GUSBYIYFQMIHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-4-27(24,25)21-11-5-10-20-18(19-2)23-14-12-22(13-15-23)16-6-8-17(26-3)9-7-16/h6-9,21H,4-5,10-15H2,1-3H3,(H,19,20).
What are the key properties of N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 397.55 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111242999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).