1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

C22H28N4O4S — CID 111603231

IUPAC1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NCCOC)cc1)NCc1oc2ccccc2c1C
InChIInChI=1S/C22H28N4O4S/c1-16-19-6-4-5-7-20(19)30-21(16)15-25-22(23-2)24-14-17-8-10-18(11-9-17)31(27,28)26-12-13-29-3/h4-11,26H,12-15H2,1-3H3,(H2,23,24,25)
InChIKeyYOTXDBSWYVWPFM-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.53
Rot. Bonds9

About 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 111603231) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID111603231
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NCCOC)cc1)NCc1oc2ccccc2c1C
InChIInChI=1S/C22H28N4O4S/c1-16-19-6-4-5-7-20(19)30-21(16)15-25-22(23-2)24-14-17-8-10-18(11-9-17)31(27,28)26-12-13-29-3/h4-11,26H,12-15H2,1-3H3,(H2,23,24,25)
InChIKeyYOTXDBSWYVWPFM-UHFFFAOYSA-N
XLogP2.53
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602837
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603239
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603142
1-[2-(3-fluorophenyl)ethyl]-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111395750
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603443
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603393
1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965310
1-cyclopropyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110934369
4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111602497
1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892345
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111602785
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603857

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 111603231) is 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(S(=O)(=O)NCCOC)cc1)NCc1oc2ccccc2c1C.
What is the InChIKey of 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is YOTXDBSWYVWPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-16-19-6-4-5-7-20(19)30-21(16)15-25-22(23-2)24-14-17-8-10-18(11-9-17)31(27,28)26-12-13-29-3/h4-11,26H,12-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 444.56 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 111603231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).