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

C17H22N4O3S — CID 111005033

IUPAC2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H22N4O3S/c1-19-17(20-10-11-24-15-7-3-2-4-8-15)21-13-14-6-5-9-16(12-14)25(18,22)23/h2-9,12H,10-11,13H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyGEHNNPKFNMPMNU-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.08
Rot. Bonds7

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

2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111005033) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111005033
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H22N4O3S/c1-19-17(20-10-11-24-15-7-3-2-4-8-15)21-13-14-6-5-9-16(12-14)25(18,22)23/h2-9,12H,10-11,13H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyGEHNNPKFNMPMNU-UHFFFAOYSA-N
XLogP1.08
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111199024
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111249882
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111832459
2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111005609
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111005608
1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417421
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111626304
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111555178
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111948004
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111626303

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine (CID 111005033) is 2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine is C/N=C(\NCCOc1ccccc1)NCc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is GEHNNPKFNMPMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-19-17(20-10-11-24-15-7-3-2-4-8-15)21-13-14-6-5-9-16(12-14)25(18,22)23/h2-9,12H,10-11,13H2,1H3,(H2,18,22,23)(H2,19,20,21).
What are the key properties of 2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 362.46 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111005033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).