2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

C21H26N4O3S — CID 111603785

IUPAC2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CS(=O)(=O)NC)c1)NCc1oc2ccccc2c1C
InChIInChI=1S/C21H26N4O3S/c1-15-18-9-4-5-10-19(18)28-20(15)13-25-21(22-2)24-12-16-7-6-8-17(11-16)14-29(26,27)23-3/h4-11,23H,12-14H2,1-3H3,(H2,22,24,25)
InChIKeyRWBMCGLWDIJYBB-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.66
Rot. Bonds7

About 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111603785) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111603785
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CS(=O)(=O)NC)c1)NCc1oc2ccccc2c1C
InChIInChI=1S/C21H26N4O3S/c1-15-18-9-4-5-10-19(18)28-20(15)13-25-21(22-2)24-12-16-7-6-8-17(11-16)14-29(26,27)23-3/h4-11,23H,12-14H2,1-3H3,(H2,22,24,25)
InChIKeyRWBMCGLWDIJYBB-UHFFFAOYSA-N
XLogP2.66
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.66
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-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111602785
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603811
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111636672
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259499
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603239
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603142
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111603568
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111883116
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine
CID 111130566
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111603396
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603393

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111603785) is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(CS(=O)(=O)NC)c1)NCc1oc2ccccc2c1C.
What is the InChIKey of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is RWBMCGLWDIJYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-15-18-9-4-5-10-19(18)28-20(15)13-25-21(22-2)24-12-16-7-6-8-17(11-16)14-29(26,27)23-3/h4-11,23H,12-14H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 414.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111603785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).