N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C23H33IN4O3S — CID 111526123

IUPACN'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccccc1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C23H32N4O3S.HI/c1-2-24-23(25-14-15-26-31(28,29)22-11-7-4-8-12-22)27-16-13-21(17-27)19-30-18-20-9-5-3-6-10-20;/h3-12,21,26H,2,13-19H2,1H3,(H,24,25);1H
InChIKeyDEMMFXWSJGKXSQ-UHFFFAOYSA-N
MW572.51 g/mol
LogP3.09
Rot. Bonds10

About N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111526123) has the molecular formula C23H33IN4O3S and a molecular weight of 572.51 g/mol. Its IUPAC name is N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111526123
Molecular FormulaC23H33IN4O3S
Molecular Weight572.51 g/mol
Exact Mass572.13
IUPAC NameN'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccccc1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C23H32N4O3S.HI/c1-2-24-23(25-14-15-26-31(28,29)22-11-7-4-8-12-22)27-16-13-21(17-27)19-30-18-20-9-5-3-6-10-20;/h3-12,21,26H,2,13-19H2,1H3,(H,24,25);1H
InChIKeyDEMMFXWSJGKXSQ-UHFFFAOYSA-N
XLogP3.09
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155
N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527054
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N-ethyl-3-(phenylmethoxymethyl)-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
CID 111985283
3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111526652
3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724928
tert-butyl N-[2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111525865
N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 111527602
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111526123) is N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1ccccc1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DEMMFXWSJGKXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S.HI/c1-2-24-23(25-14-15-26-31(28,29)22-11-7-4-8-12-22)27-16-13-21(17-27)19-30-18-20-9-5-3-6-10-20;/h3-12,21,26H,2,13-19H2,1H3,(H,24,25);1H.
What are the key properties of N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 572.51 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111526123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).