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

C20H24N4O3S — CID 111602785

IUPAC2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(S(=O)(=O)NC)c1)NCc1oc2ccccc2c1C
InChIInChI=1S/C20H24N4O3S/c1-14-17-9-4-5-10-18(17)27-19(14)13-24-20(21-2)23-12-15-7-6-8-16(11-15)28(25,26)22-3/h4-11,22H,12-13H2,1-3H3,(H2,21,23,24)
InChIKeyLRPRDRHDTZVYLD-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.51
Rot. Bonds6

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

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111602785) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111602785
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(S(=O)(=O)NC)c1)NCc1oc2ccccc2c1C
InChIInChI=1S/C20H24N4O3S/c1-14-17-9-4-5-10-18(17)27-19(14)13-24-20(21-2)23-12-15-7-6-8-16(11-15)28(25,26)22-3/h4-11,22H,12-13H2,1-3H3,(H2,21,23,24)
InChIKeyLRPRDRHDTZVYLD-UHFFFAOYSA-N
XLogP2.51
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.51
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-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111603785
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603811
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603239
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603443
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602837
1-(furan-2-ylmethyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110933933
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603142
1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603231
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
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111354941

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111602785) is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(S(=O)(=O)NC)c1)NCc1oc2ccccc2c1C.
What is the InChIKey of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is LRPRDRHDTZVYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-14-17-9-4-5-10-18(17)27-19(14)13-24-20(21-2)23-12-15-7-6-8-16(11-15)28(25,26)22-3/h4-11,22H,12-13H2,1-3H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 400.50 g/mol, XLogP of 2.51, 6 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-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111602785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).