2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide

C19H34IN5O3S — CID 111009660

IUPAC2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)NCc1ccccc1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C19H33N5O3S.HI/c1-5-20-19(23(4)16-18(25)24(6-2)7-3)21-13-14-28(26,27)22-15-17-11-9-8-10-12-17;/h8-12,22H,5-7,13-16H2,1-4H3,(H,20,21);1H
InChIKeyVVJGXIVKERHOPG-UHFFFAOYSA-N
MW539.48 g/mol
LogP1.49
Rot. Bonds11

About 2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide

2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide (PubChem CID 111009660) has the molecular formula C19H34IN5O3S and a molecular weight of 539.48 g/mol. Its IUPAC name is 2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
PubChem CID111009660
Molecular FormulaC19H34IN5O3S
Molecular Weight539.48 g/mol
Exact Mass539.14
IUPAC Name2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)NCc1ccccc1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C19H33N5O3S.HI/c1-5-20-19(23(4)16-18(25)24(6-2)7-3)21-13-14-28(26,27)22-15-17-11-9-8-10-12-17;/h8-12,22H,5-7,13-16H2,1-4H3,(H,20,21);1H
InChIKeyVVJGXIVKERHOPG-UHFFFAOYSA-N
XLogP1.49
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111009368
2-[2-(benzylsulfamoyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111062382
2-[2-(benzylsulfamoyl)ethyl]-1,1-diethylguanidine
CID 111062383
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
N-[3-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]propyl]benzamide
CID 111009965
N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009494
2-[2-(benzylsulfamoyl)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988397
N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009366
2-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009883
N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]-methylamino]acetamide
CID 111009669
2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide (CID 111009660) is 2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide is CCN/C(=N\CCS(=O)(=O)NCc1ccccc1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of 2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
The InChIKey is VVJGXIVKERHOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3S.HI/c1-5-20-19(23(4)16-18(25)24(6-2)7-3)21-13-14-28(26,27)22-15-17-11-9-8-10-12-17;/h8-12,22H,5-7,13-16H2,1-4H3,(H,20,21);1H.
What are the key properties of 2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide has a molecular weight of 539.48 g/mol, XLogP of 1.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide is sourced from PubChem (CID 111009660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).