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

C16H20N4O2S — CID 111059401

IUPAC1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C16H20N4O2S/c1-2-12-5-3-7-14(9-12)20-16(17)19-11-13-6-4-8-15(10-13)23(18,21)22/h3-10H,2,11H2,1H3,(H3,17,19,20)(H2,18,21,22)
InChIKeyROYIDIBWVCLRQT-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.82
Rot. Bonds5

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

1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111059401) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111059401
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C16H20N4O2S/c1-2-12-5-3-7-14(9-12)20-16(17)19-11-13-6-4-8-15(10-13)23(18,21)22/h3-10H,2,11H2,1H3,(H3,17,19,20)(H2,18,21,22)
InChIKeyROYIDIBWVCLRQT-UHFFFAOYSA-N
XLogP1.82
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.82
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-(4-methoxyphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059365
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037889
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
1-(3-ethylphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072462
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111059378
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111051075
1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799731
2-[3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801752
2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111079208

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine (CID 111059401) is 1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine is CCc1cccc(N/C(N)=N/Cc2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is ROYIDIBWVCLRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-2-12-5-3-7-14(9-12)20-16(17)19-11-13-6-4-8-15(10-13)23(18,21)22/h3-10H,2,11H2,1H3,(H3,17,19,20)(H2,18,21,22).
What are the key properties of 1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine?
1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 332.43 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111059401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).