1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine

C22H29N5O2S — CID 111341141

IUPAC1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C22H29N5O2S/c1-23-22(24-13-7-15-27-16-12-20-10-5-6-11-21(20)27)25-14-17-30(28,29)26-18-19-8-3-2-4-9-19/h2-6,8-12,16,26H,7,13-15,17-18H2,1H3,(H2,23,24,25)
InChIKeyXEQOJPRVODCARU-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.32
Rot. Bonds10

About 1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine

1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine (PubChem CID 111341141) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
PubChem CID111341141
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C22H29N5O2S/c1-23-22(24-13-7-15-27-16-12-20-10-5-6-11-21(20)27)25-14-17-30(28,29)26-18-19-8-3-2-4-9-19/h2-6,8-12,16,26H,7,13-15,17-18H2,1H3,(H2,23,24,25)
InChIKeyXEQOJPRVODCARU-UHFFFAOYSA-N
XLogP2.32
TPSA87.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.32
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'}

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Related Compounds

1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111341321
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111341750
1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182165
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111579771
1-[3-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417480
1-[2-(benzylsulfamoyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224583
methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 111341359

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine (CID 111341141) is 1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine is C/N=C(/NCCCn1ccc2ccccc21)NCCS(=O)(=O)NCc1ccccc1.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
The InChIKey is XEQOJPRVODCARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-23-22(24-13-7-15-27-16-12-20-10-5-6-11-21(20)27)25-14-17-30(28,29)26-18-19-8-3-2-4-9-19/h2-6,8-12,16,26H,7,13-15,17-18H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine has a molecular weight of 427.57 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine is sourced from PubChem (CID 111341141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).