2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine

C13H21ClN4O2S — CID 111176396

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCNS(C)(=O)=O
InChIInChI=1S/C13H21ClN4O2S/c1-3-15-13(16-7-8-18-21(2,19)20)17-10-11-5-4-6-12(14)9-11/h4-6,9,18H,3,7-8,10H2,1-2H3,(H2,15,16,17)
InChIKeyRHDBIPVPOGGLLE-UHFFFAOYSA-N
MW332.86 g/mol
LogP0.94
Rot. Bonds7

About 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine (PubChem CID 111176396) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
PubChem CID111176396
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCNS(C)(=O)=O
InChIInChI=1S/C13H21ClN4O2S/c1-3-15-13(16-7-8-18-21(2,19)20)17-10-11-5-4-6-12(14)9-11/h4-6,9,18H,3,7-8,10H2,1-2H3,(H2,15,16,17)
InChIKeyRHDBIPVPOGGLLE-UHFFFAOYSA-N
XLogP0.94
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111176667
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111511612
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111176829
2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111177116
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578483
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide
CID 111177130
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111176654
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111176690
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111176434
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111785840
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111175931

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine (CID 111176396) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine is CCN/C(=N\Cc1cccc(Cl)c1)NCCNS(C)(=O)=O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine?
The InChIKey is RHDBIPVPOGGLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c1-3-15-13(16-7-8-18-21(2,19)20)17-10-11-5-4-6-12(14)9-11/h4-6,9,18H,3,7-8,10H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine has a molecular weight of 332.86 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine is sourced from PubChem (CID 111176396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).