2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C18H23IN4O4S — CID 111844440

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C18H22N4O4S.HI/c1-2-20-18(21-10-13-3-6-15(7-4-13)27(19,23)24)22-11-14-5-8-16-17(9-14)26-12-25-16;/h3-9H,2,10-12H2,1H3,(H2,19,23,24)(H2,20,21,22);1H
InChIKeyRQBJUXOSJSIRPT-UHFFFAOYSA-N
MW518.38 g/mol
LogP1.94
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111844440) has the molecular formula C18H23IN4O4S and a molecular weight of 518.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111844440
Molecular FormulaC18H23IN4O4S
Molecular Weight518.38 g/mol
Exact Mass518.05
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C18H22N4O4S.HI/c1-2-20-18(21-10-13-3-6-15(7-4-13)27(19,23)24)22-11-14-5-8-16-17(9-14)26-12-25-16;/h3-9H,2,10-12H2,1H3,(H2,19,23,24)(H2,20,21,22);1H
InChIKeyRQBJUXOSJSIRPT-UHFFFAOYSA-N
XLogP1.94
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.38
LogP ≤ 51.94
H-Bond Donors ≤ 53
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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111379978
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111845196
4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]benzamide
CID 111845981
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111843519
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
N-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 111845591
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
N-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111843880
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 110767399
1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111845170

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111844440) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc(S(N)(=O)=O)cc1.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RQBJUXOSJSIRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S.HI/c1-2-20-18(21-10-13-3-6-15(7-4-13)27(19,23)24)22-11-14-5-8-16-17(9-14)26-12-25-16;/h3-9H,2,10-12H2,1H3,(H2,19,23,24)(H2,20,21,22);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 518.38 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111844440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).