N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H30IN3O2S — CID 111733964

IUPACN-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C18H29N3O2S.HI/c1-15(2)13-16-9-11-21(14-16)18(19-3)20-10-12-24(22,23)17-7-5-4-6-8-17;/h4-8,15-16H,9-14H2,1-3H3,(H,19,20);1H
InChIKeyIUINNVXRQGOYDD-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.02
Rot. Bonds6

About N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111733964) has the molecular formula C18H30IN3O2S and a molecular weight of 479.43 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111733964
Molecular FormulaC18H30IN3O2S
Molecular Weight479.43 g/mol
Exact Mass479.11
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C18H29N3O2S.HI/c1-15(2)13-16-9-11-21(14-16)18(19-3)20-10-12-24(22,23)17-7-5-4-6-8-17;/h4-8,15-16H,9-14H2,1-3H3,(H,19,20);1H
InChIKeyIUINNVXRQGOYDD-UHFFFAOYSA-N
XLogP3.02
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734876
N-[2-(benzenesulfonyl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154439
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443268
N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide
CID 111734785
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740537
N-[3-(benzenesulfonyl)propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526120
N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111734097
2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111734495
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961518
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734110
N-[2-(benzenesulfonyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109486236
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111733964) is N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCS(=O)(=O)c1ccccc1)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IUINNVXRQGOYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.HI/c1-15(2)13-16-9-11-21(14-16)18(19-3)20-10-12-24(22,23)17-7-5-4-6-8-17;/h4-8,15-16H,9-14H2,1-3H3,(H,19,20);1H.
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111733964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).