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

C20H29N5O2S — CID 111194012

IUPAC2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1ccc(CS(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C20H29N5O2S/c1-16(2)25-28(26,27)15-18-9-7-17(8-10-18)14-24-20(21-3)23-13-11-19-6-4-5-12-22-19/h4-10,12,16,25H,11,13-15H2,1-3H3,(H2,21,23,24)
InChIKeyHTDUSOFTBOFIHG-UHFFFAOYSA-N
MW403.55 g/mol
LogP1.82
Rot. Bonds9

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

2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111194012) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111194012
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1ccc(CS(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C20H29N5O2S/c1-16(2)25-28(26,27)15-18-9-7-17(8-10-18)14-24-20(21-3)23-13-11-19-6-4-5-12-22-19/h4-10,12,16,25H,11,13-15H2,1-3H3,(H2,21,23,24)
InChIKeyHTDUSOFTBOFIHG-UHFFFAOYSA-N
XLogP1.82
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968014
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
2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111004817
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969589
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111358758
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192725
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191380
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111880629
N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 55929746
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 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine (CID 111194012) is 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(\NCCc1ccccn1)NCc1ccc(CS(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is HTDUSOFTBOFIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-16(2)25-28(26,27)15-18-9-7-17(8-10-18)14-24-20(21-3)23-13-11-19-6-4-5-12-22-19/h4-10,12,16,25H,11,13-15H2,1-3H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 403.55 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111194012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).