1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C18H24ClIN4O2S — CID 111358075

IUPAC1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1cccc(S(=O)(=O)NC)c1.I
InChIInChI=1S/C18H23ClN4O2S.HI/c1-20-18(22-10-9-14-5-3-7-16(19)11-14)23-13-15-6-4-8-17(12-15)26(24,25)21-2;/h3-8,11-12,21H,9-10,13H2,1-2H3,(H2,20,22,23);1H
InChIKeyWHNSDBPCOOVNTN-UHFFFAOYSA-N
MW522.84 g/mol
LogP2.77
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111358075) has the molecular formula C18H24ClIN4O2S and a molecular weight of 522.84 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111358075
Molecular FormulaC18H24ClIN4O2S
Molecular Weight522.84 g/mol
Exact Mass522.04
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1cccc(S(=O)(=O)NC)c1.I
InChIInChI=1S/C18H23ClN4O2S.HI/c1-20-18(22-10-9-14-5-3-7-16(19)11-14)23-13-15-6-4-8-17(12-15)26(24,25)21-2;/h3-8,11-12,21H,9-10,13H2,1-2H3,(H2,20,22,23);1H
InChIKeyWHNSDBPCOOVNTN-UHFFFAOYSA-N
XLogP2.77
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.84
LogP ≤ 52.77
H-Bond Donors ≤ 53
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-[2-(3-chlorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831142
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111354941
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111372037
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111247529
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111396147
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111239392
1-benzyl-3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952824
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111691236
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357889
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111609761

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111358075) is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1cccc(Cl)c1)NCc1cccc(S(=O)(=O)NC)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WHNSDBPCOOVNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S.HI/c1-20-18(22-10-9-14-5-3-7-16(19)11-14)23-13-15-6-4-8-17(12-15)26(24,25)21-2;/h3-8,11-12,21H,9-10,13H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.84 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111358075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).