3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine

C19H25ClN4O2S — CID 111295019

IUPAC3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCS(=O)(=O)NCc1ccccc1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C19H25ClN4O2S/c1-21-19(24(2)15-17-10-6-7-11-18(17)20)22-12-13-27(25,26)23-14-16-8-4-3-5-9-16/h3-11,23H,12-15H2,1-2H3,(H,21,22)
InChIKeyPKQWZLDLUWEBOH-UHFFFAOYSA-N
MW408.96 g/mol
LogP2.47
Rot. Bonds8

About 3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine

3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111295019) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is 3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine
PubChem CID111295019
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCS(=O)(=O)NCc1ccccc1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C19H25ClN4O2S/c1-21-19(24(2)15-17-10-6-7-11-18(17)20)22-12-13-27(25,26)23-14-16-8-4-3-5-9-16/h3-11,23H,12-15H2,1-2H3,(H,21,22)
InChIKeyPKQWZLDLUWEBOH-UHFFFAOYSA-N
XLogP2.47
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111294507
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111294953
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294432
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111294509
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673
4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111294311
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286636
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide
CID 111294760

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine (CID 111295019) is 3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine is C/N=C(\NCCS(=O)(=O)NCc1ccccc1)N(C)Cc1ccccc1Cl.
What is the InChIKey of 3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is PKQWZLDLUWEBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-21-19(24(2)15-17-10-6-7-11-18(17)20)22-12-13-27(25,26)23-14-16-8-4-3-5-9-16/h3-11,23H,12-15H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine?
3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 408.96 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111295019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).