N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C15H30IN5O4S — CID 111300796

IUPACN-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C15H29N5O4S.HI/c1-3-25(22,23)18-7-6-17-15(16-2)20-10-8-19(9-11-20)14(21)13-5-4-12-24-13;/h13,18H,3-12H2,1-2H3,(H,16,17);1H
InChIKeyPHTGBGULVQORHC-UHFFFAOYSA-N
MW503.41 g/mol
LogP-0.56
Rot. Bonds6

About N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300796) has the molecular formula C15H30IN5O4S and a molecular weight of 503.41 g/mol. Its IUPAC name is N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111300796
Molecular FormulaC15H30IN5O4S
Molecular Weight503.41 g/mol
Exact Mass503.11
IUPAC NameN-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C15H29N5O4S.HI/c1-3-25(22,23)18-7-6-17-15(16-2)20-10-8-19(9-11-20)14(21)13-5-4-12-24-13;/h13,18H,3-12H2,1-2H3,(H,16,17);1H
InChIKeyPHTGBGULVQORHC-UHFFFAOYSA-N
XLogP-0.56
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 5-0.56
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301589
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233
N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide
CID 119131758
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
N-methyl-3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 119131848
N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302541
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111301028
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300750

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111300796) is N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCS(=O)(=O)NCCN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is PHTGBGULVQORHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O4S.HI/c1-3-25(22,23)18-7-6-17-15(16-2)20-10-8-19(9-11-20)14(21)13-5-4-12-24-13;/h13,18H,3-12H2,1-2H3,(H,16,17);1H.
What are the key properties of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 503.41 g/mol, XLogP of -0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).