N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C14H27IN6O2S — CID 111742630

IUPACN-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C14H26N6O2S.HI/c1-4-23(21,22)18-7-6-16-14(15-2)20-8-5-12(11-20)13-9-17-19(3)10-13;/h9-10,12,18H,4-8,11H2,1-3H3,(H,15,16);1H
InChIKeyWBJFXKMWUJRUGN-UHFFFAOYSA-N
MW470.38 g/mol
LogP0.34
Rot. Bonds6

About N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742630) has the molecular formula C14H27IN6O2S and a molecular weight of 470.38 g/mol. Its IUPAC name is N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111742630
Molecular FormulaC14H27IN6O2S
Molecular Weight470.38 g/mol
Exact Mass470.10
IUPAC NameN-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C14H26N6O2S.HI/c1-4-23(21,22)18-7-6-16-14(15-2)20-8-5-12(11-20)13-9-17-19(3)10-13;/h9-10,12,18H,4-8,11H2,1-3H3,(H,15,16);1H
InChIKeyWBJFXKMWUJRUGN-UHFFFAOYSA-N
XLogP0.34
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 50.34
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-3-(1-methylpyrazol-4-yl)-N-nonylpyrrolidine-1-carboximidamide;hydroiodide
CID 111742988
N-hexyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740555
N'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740537
N-(2-cyclopentylethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119143744
N-(2-methoxyethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742275
N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740495
methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate
CID 111742283
3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111740931
N-cyclopropyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740907
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743082

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742630) is N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCS(=O)(=O)NCCN/C(=N\C)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WBJFXKMWUJRUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O2S.HI/c1-4-23(21,22)18-7-6-16-14(15-2)20-8-5-12(11-20)13-9-17-19(3)10-13;/h9-10,12,18H,4-8,11H2,1-3H3,(H,15,16);1H.
What are the key properties of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 470.38 g/mol, XLogP of 0.34, 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-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).