2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine

C17H22N4O2S — CID 110948318

IUPAC2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)NC(C)c1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-13(15-8-4-3-5-9-15)21-17(19-2)20-12-14-7-6-10-16(11-14)24(18,22)23/h3-11,13H,12H2,1-2H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyWMGKGZOPCOPNEH-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.76
Rot. Bonds5

About 2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine

2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 110948318) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID110948318
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)NC(C)c1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-13(15-8-4-3-5-9-15)21-17(19-2)20-12-14-7-6-10-16(11-14)24(18,22)23/h3-11,13H,12H2,1-2H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyWMGKGZOPCOPNEH-UHFFFAOYSA-N
XLogP1.76
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111297842
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948013
2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111199024
N-[3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 110949688
2-methyl-1-(1-phenylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 110948985
2-methyl-1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110949282
1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947962
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111948004
2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111005033
N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide
CID 110948288
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948075

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine (CID 110948318) is 2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine is C/N=C(/NCc1cccc(S(N)(=O)=O)c1)NC(C)c1ccccc1.
What is the InChIKey of 2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is WMGKGZOPCOPNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13(15-8-4-3-5-9-15)21-17(19-2)20-12-14-7-6-10-16(11-14)24(18,22)23/h3-11,13H,12H2,1-2H3,(H2,18,22,23)(H2,19,20,21).
What are the key properties of 2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 346.46 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 110948318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).