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

C15H27N5O2S2 — CID 111367345

IUPACN-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C15H27N5O2S2/c1-3-16-15(17-6-7-18-24(2,21)22)20-10-8-19(9-11-20)13-14-5-4-12-23-14/h4-5,12,18H,3,6-11,13H2,1-2H3,(H,16,17)
InChIKeyMCNNKNAECXEGIF-UHFFFAOYSA-N
MW373.55 g/mol
LogP0.38
Rot. Bonds7

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

N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide (PubChem CID 111367345) has the molecular formula C15H27N5O2S2 and a molecular weight of 373.55 g/mol. Its IUPAC name is N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
PubChem CID111367345
Molecular FormulaC15H27N5O2S2
Molecular Weight373.55 g/mol
Exact Mass373.16
IUPAC NameN-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C15H27N5O2S2/c1-3-16-15(17-6-7-18-24(2,21)22)20-10-8-19(9-11-20)13-14-5-4-12-23-14/h4-5,12,18H,3,6-11,13H2,1-2H3,(H,16,17)
InChIKeyMCNNKNAECXEGIF-UHFFFAOYSA-N
XLogP0.38
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111373837
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367388
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-ethyl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 110955756
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111264391
N-ethyl-4-(2-hydroxyphenyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111185675
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111367413
2-[2-(methanesulfonamido)ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111044052
N-ethyl-4-pyrimidin-2-yl-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206217
N'-methyl-N-(2-thiomorpholin-4-ylethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119153511
N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955429

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide (CID 111367345) is N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide is CCN/C(=N\CCNS(C)(=O)=O)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is MCNNKNAECXEGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2S2/c1-3-16-15(17-6-7-18-24(2,21)22)20-10-8-19(9-11-20)13-14-5-4-12-23-14/h4-5,12,18H,3,6-11,13H2,1-2H3,(H,16,17).
What are the key properties of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 373.55 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111367345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).