N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide

C21H31N5O2S — CID 111373837

IUPACN-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H31N5O2S/c1-3-22-21(23-11-12-24-29(2,27)28)26-15-13-25(14-16-26)17-19-9-6-8-18-7-4-5-10-20(18)19/h4-10,24H,3,11-17H2,1-2H3,(H,22,23)
InChIKeyXUWYOXYBFSSDBM-UHFFFAOYSA-N
MW417.58 g/mol
LogP1.47
Rot. Bonds7

About N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide

N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide (PubChem CID 111373837) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
PubChem CID111373837
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC NameN-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H31N5O2S/c1-3-22-21(23-11-12-24-29(2,27)28)26-15-13-25(14-16-26)17-19-9-6-8-18-7-4-5-10-20(18)19/h4-10,24H,3,11-17H2,1-2H3,(H,22,23)
InChIKeyXUWYOXYBFSSDBM-UHFFFAOYSA-N
XLogP1.47
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 51.47
H-Bond Donors ≤ 52
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'}

Analyze N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111367345
N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111148643
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111518151
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111264391
N-butyl-4-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 6468013
N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111984919
4-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]piperidine-1-carboximidamide
CID 111152474
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 9097497
4-acetyl-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962434
4-benzyl-N-ethyl-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110960578
N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 111984918

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide (CID 111373837) is N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide is CCN/C(=N\CCNS(C)(=O)=O)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is XUWYOXYBFSSDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-3-22-21(23-11-12-24-29(2,27)28)26-15-13-25(14-16-26)17-19-9-6-8-18-7-4-5-10-20(18)19/h4-10,24H,3,11-17H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 417.58 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111373837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).