1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C20H33N5O3S — CID 111569883

IUPAC1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESC/N=C(/NCCS(=O)(=O)NCc1ccccc1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C20H33N5O3S/c1-21-19(23-16-20(11-7-8-12-20)18(26)25(2)3)22-13-14-29(27,28)24-15-17-9-5-4-6-10-17/h4-6,9-10,24H,7-8,11-16H2,1-3H3,(H2,21,22,23)
InChIKeyUBGWVWUQGUGJMO-UHFFFAOYSA-N
MW423.58 g/mol
LogP0.92
Rot. Bonds9

About 1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111569883) has the molecular formula C20H33N5O3S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111569883
Molecular FormulaC20H33N5O3S
Molecular Weight423.58 g/mol
Exact Mass423.23
IUPAC Name1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESC/N=C(/NCCS(=O)(=O)NCc1ccccc1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C20H33N5O3S/c1-21-19(23-16-20(11-7-8-12-20)18(26)25(2)3)22-13-14-29(27,28)24-15-17-9-5-4-6-10-17/h4-6,9-10,24H,7-8,11-16H2,1-3H3,(H2,21,22,23)
InChIKeyUBGWVWUQGUGJMO-UHFFFAOYSA-N
XLogP0.92
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570379
1-[2-(benzylsulfamoyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469350
N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111570705
N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111570704
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
1-[[[N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570867
N,N-dimethyl-1-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571075
N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111569543
1-[[[N-[2-(dimethylamino)-3-phenylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570773
N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111570451
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111571094

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111569883) is 1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is C/N=C(/NCCS(=O)(=O)NCc1ccccc1)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of 1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is UBGWVWUQGUGJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3S/c1-21-19(23-16-20(11-7-8-12-20)18(26)25(2)3)22-13-14-29(27,28)24-15-17-9-5-4-6-10-17/h4-6,9-10,24H,7-8,11-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111569883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).