1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine

C17H20Cl2N4O2S — CID 111306171

IUPAC1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H20Cl2N4O2S/c1-21-17(23(2)11-13-6-7-15(18)16(19)9-13)22-10-12-4-3-5-14(8-12)26(20,24)25/h3-9H,10-11H2,1-2H3,(H,21,22)(H2,20,24,25)
InChIKeyYNTWWIDJWLAIMX-UHFFFAOYSA-N
MW415.35 g/mol
LogP2.85
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine

1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111306171) has the molecular formula C17H20Cl2N4O2S and a molecular weight of 415.35 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111306171
Molecular FormulaC17H20Cl2N4O2S
Molecular Weight415.35 g/mol
Exact Mass414.07
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H20Cl2N4O2S/c1-21-17(23(2)11-13-6-7-15(18)16(19)9-13)22-10-12-4-3-5-14(8-12)26(20,24)25/h3-9H,10-11H2,1-2H3,(H,21,22)(H2,20,24,25)
InChIKeyYNTWWIDJWLAIMX-UHFFFAOYSA-N
XLogP2.85
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 52.85
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-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111305448
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111299065
1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111159143
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111296515
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111283024
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111305342
N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111306063
4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111305354
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111306184
1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951285
N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872802
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111306074

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine (CID 111306171) is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine is C/N=C(/NCc1cccc(S(N)(=O)=O)c1)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is YNTWWIDJWLAIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O2S/c1-21-17(23(2)11-13-6-7-15(18)16(19)9-13)22-10-12-4-3-5-14(8-12)26(20,24)25/h3-9H,10-11H2,1-2H3,(H,21,22)(H2,20,24,25).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 415.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111306171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).