N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide

C21H28N4O2S — CID 111724699

IUPACN-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C21H28N4O2S/c1-22-21(23-13-14-24-28(26,27)20-10-6-3-7-11-20)25-15-12-19(17-25)16-18-8-4-2-5-9-18/h2-11,19,24H,12-17H2,1H3,(H,22,23)
InChIKeyFUGFXLPHAFGHSA-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.10
Rot. Bonds7

About N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide

N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111724699) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111724699
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C21H28N4O2S/c1-22-21(23-13-14-24-28(26,27)20-10-6-3-7-11-20)25-15-12-19(17-25)16-18-8-4-2-5-9-18/h2-11,19,24H,12-17H2,1H3,(H,22,23)
InChIKeyFUGFXLPHAFGHSA-UHFFFAOYSA-N
XLogP2.10
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(benzenesulfonamido)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211789
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725630
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111725019
3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725455
3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724697
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735846
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725268
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111724452

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide (CID 111724699) is N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCCNS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is FUGFXLPHAFGHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-22-21(23-13-14-24-28(26,27)20-10-6-3-7-11-20)25-15-12-19(17-25)16-18-8-4-2-5-9-18/h2-11,19,24H,12-17H2,1H3,(H,22,23).
What are the key properties of N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide?
N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 400.55 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).