1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide

C19H26ClIN4O2S — CID 111294432

IUPAC1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C19H25ClN4O2S.HI/c1-21-19(24(4)14-16-10-5-7-11-17(16)20)22-13-15-9-6-8-12-18(15)27(25,26)23(2)3;/h5-12H,13-14H2,1-4H3,(H,21,22);1H
InChIKeyLENCDUDLDFSMIS-UHFFFAOYSA-N
MW536.87 g/mol
LogP3.42
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111294432) has the molecular formula C19H26ClIN4O2S and a molecular weight of 536.87 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111294432
Molecular FormulaC19H26ClIN4O2S
Molecular Weight536.87 g/mol
Exact Mass536.05
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C19H25ClN4O2S.HI/c1-21-19(24(4)14-16-10-5-7-11-17(16)20)22-13-15-9-6-8-12-18(15)27(25,26)23(2)3;/h5-12H,13-14H2,1-4H3,(H,21,22);1H
InChIKeyLENCDUDLDFSMIS-UHFFFAOYSA-N
XLogP3.42
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.87
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-benzyl-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine
CID 110951840
3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111274721
3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496673
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111294507
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294464
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
2-chloro-N-[[2-(dimethylsulfamoyl)phenyl]methyl]benzamide
CID 41266673
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111294953
3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine
CID 111295019
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111295089
4-(2-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111177782

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 111294432) is 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)N(C)Cc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is LENCDUDLDFSMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S.HI/c1-21-19(24(4)14-16-10-5-7-11-17(16)20)22-13-15-9-6-8-12-18(15)27(25,26)23(2)3;/h5-12H,13-14H2,1-4H3,(H,21,22);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 536.87 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111294432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).