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

C18H26IN5O2S — CID 111740537

IUPACN-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H25N5O2S.HI/c1-19-18(20-9-11-26(24,25)17-6-4-3-5-7-17)23-10-8-15(14-23)16-12-21-22(2)13-16;/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,19,20);1H
InChIKeyRSWDEHCHVHVNDH-UHFFFAOYSA-N
MW503.41 g/mol
LogP1.88
Rot. Bonds5

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

N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740537) has the molecular formula C18H26IN5O2S and a molecular weight of 503.41 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111740537
Molecular FormulaC18H26IN5O2S
Molecular Weight503.41 g/mol
Exact Mass503.09
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H25N5O2S.HI/c1-19-18(20-9-11-26(24,25)17-6-4-3-5-7-17)23-10-8-15(14-23)16-12-21-22(2)13-16;/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,19,20);1H
InChIKeyRSWDEHCHVHVNDH-UHFFFAOYSA-N
XLogP1.88
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742630
N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 111743034
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741443
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740463
N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742735
N-[2-(2-fluorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743346
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443268
2-chloro-N-[2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide
CID 111741451
N'-methyl-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742705
N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743356

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111740537) is N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCS(=O)(=O)c1ccccc1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RSWDEHCHVHVNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S.HI/c1-19-18(20-9-11-26(24,25)17-6-4-3-5-7-17)23-10-8-15(14-23)16-12-21-22(2)13-16;/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,19,20);1H.
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 503.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).