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

C20H27ClN4O2S — CID 111132029

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1ccccc1CS(=O)(=O)NC(C)C
InChIInChI=1S/C20H27ClN4O2S/c1-15(2)25-28(26,27)14-18-7-5-4-6-17(18)13-24-20(22-3)23-12-16-8-10-19(21)11-9-16/h4-11,15,25H,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyPYQRKUZLLLQMCR-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.03
Rot. Bonds8

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

1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111132029) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111132029
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1ccccc1CS(=O)(=O)NC(C)C
InChIInChI=1S/C20H27ClN4O2S/c1-15(2)25-28(26,27)14-18-7-5-4-6-17(18)13-24-20(22-3)23-12-16-8-10-19(21)11-9-16/h4-11,15,25H,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyPYQRKUZLLLQMCR-UHFFFAOYSA-N
XLogP3.03
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.03
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-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196513
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952455
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110952456
1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151607
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111361890
2-methyl-1-(2-phenylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111342662
1-(2-methoxyethyl)-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110940082
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111881463
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111880629
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111901875
N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383857
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111893502

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111132029) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(Cl)cc1)NCc1ccccc1CS(=O)(=O)NC(C)C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is PYQRKUZLLLQMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-15(2)25-28(26,27)14-18-7-5-4-6-17(18)13-24-20(22-3)23-12-16-8-10-19(21)11-9-16/h4-11,15,25H,12-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 422.98 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111132029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).