1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C21H29ClN4O2S — CID 111358758

IUPAC1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(CS(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C21H29ClN4O2S/c1-16(2)26-29(27,28)15-19-9-7-18(8-10-19)14-25-21(23-3)24-12-11-17-5-4-6-20(22)13-17/h4-10,13,16,26H,11-12,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyDIBSSBSSJJMJMI-UHFFFAOYSA-N
MW437.01 g/mol
LogP3.08
Rot. Bonds9

About 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111358758) has the molecular formula C21H29ClN4O2S and a molecular weight of 437.01 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111358758
Molecular FormulaC21H29ClN4O2S
Molecular Weight437.01 g/mol
Exact Mass436.17
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(CS(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C21H29ClN4O2S/c1-16(2)26-29(27,28)15-19-9-7-18(8-10-19)14-25-21(23-3)24-12-11-17-5-4-6-20(22)13-17/h4-10,13,16,26H,11-12,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyDIBSSBSSJJMJMI-UHFFFAOYSA-N
XLogP3.08
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 53.08
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'}

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Related Compounds

1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110952456
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952455
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196513
2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194012
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111358686
2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111004817
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111132029
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357889
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111901875
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000644

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111358758) is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(CS(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is DIBSSBSSJJMJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2S/c1-16(2)26-29(27,28)15-19-9-7-18(8-10-19)14-25-21(23-3)24-12-11-17-5-4-6-20(22)13-17/h4-10,13,16,26H,11-12,14-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 437.01 g/mol, XLogP of 3.08, 9 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-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111358758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).