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

C19H27N5O2S — CID 110968014

IUPAC2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC(C)C)cc1)NCc1ccccn1
InChIInChI=1S/C19H27N5O2S/c1-15(2)24-27(25,26)14-17-9-7-16(8-10-17)12-22-19(20-3)23-13-18-6-4-5-11-21-18/h4-11,15,24H,12-14H2,1-3H3,(H2,20,22,23)
InChIKeyHNKCBUBQDCMLIX-UHFFFAOYSA-N
MW389.53 g/mol
LogP1.77
Rot. Bonds8

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

2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 110968014) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
PubChem CID110968014
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC(C)C)cc1)NCc1ccccn1
InChIInChI=1S/C19H27N5O2S/c1-15(2)24-27(25,26)14-17-9-7-16(8-10-17)12-22-19(20-3)23-13-18-6-4-5-11-21-18/h4-11,15,24H,12-14H2,1-3H3,(H2,20,22,23)
InChIKeyHNKCBUBQDCMLIX-UHFFFAOYSA-N
XLogP1.77
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 51.77
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-(2-pyridin-2-ylethyl)guanidine
CID 111194012
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969589
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
N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 55929746
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111880629
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000644
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111956711
1-[(4-fluorophenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969505
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111857024
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409751

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine (CID 110968014) is 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine is C/N=C(/NCc1ccc(CS(=O)(=O)NC(C)C)cc1)NCc1ccccn1.
What is the InChIKey of 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is HNKCBUBQDCMLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-15(2)24-27(25,26)14-17-9-7-16(8-10-17)12-22-19(20-3)23-13-18-6-4-5-11-21-18/h4-11,15,24H,12-14H2,1-3H3,(H2,20,22,23).
What are the key properties of 2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine?
2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 389.53 g/mol, XLogP of 1.77, 8 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-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110968014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).