2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C20H29IN4O3S — CID 111169635

IUPAC2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccccc1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C20H28N4O3S.HI/c1-3-21-20(22-14-13-17-9-11-18(27-2)12-10-17)23-15-16-24-28(25,26)19-7-5-4-6-8-19;/h4-12,24H,3,13-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyOCJBICNQUBNTRB-UHFFFAOYSA-N
MW532.45 g/mol
LogP2.39
Rot. Bonds10

About 2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111169635) has the molecular formula C20H29IN4O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is 2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111169635
Molecular FormulaC20H29IN4O3S
Molecular Weight532.45 g/mol
Exact Mass532.10
IUPAC Name2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccccc1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C20H28N4O3S.HI/c1-3-21-20(22-14-13-17-9-11-18(27-2)12-10-17)23-15-16-24-28(25,26)19-7-5-4-6-8-19;/h4-12,24H,3,13-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyOCJBICNQUBNTRB-UHFFFAOYSA-N
XLogP2.39
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 52.39
H-Bond Donors ≤ 53
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

1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-(2-phenylethyl)guanidine
CID 111134273
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199208
2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354375
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134532
N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111169397
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111169563
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111136344
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111182474
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111169429

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111169635) is 2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1ccccc1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is OCJBICNQUBNTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S.HI/c1-3-21-20(22-14-13-17-9-11-18(27-2)12-10-17)23-15-16-24-28(25,26)19-7-5-4-6-8-19;/h4-12,24H,3,13-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 532.45 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111169635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).