2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine

C17H22N4O2S — CID 111046617

IUPAC2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
SMILESCc1ccc(C/N=C(\NCCS(N)(=O)=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H22N4O2S/c1-14-7-9-15(10-8-14)13-20-17(19-11-12-24(18,22)23)21-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyUSVNZJYJLXUOFA-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.84
Rot. Bonds6

About 2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine

2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine (PubChem CID 111046617) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
PubChem CID111046617
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
SMILESCc1ccc(C/N=C(\NCCS(N)(=O)=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H22N4O2S/c1-14-7-9-15(10-8-14)13-20-17(19-11-12-24(18,22)23)21-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyUSVNZJYJLXUOFA-UHFFFAOYSA-N
XLogP1.84
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.84
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-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111062608
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111046619
2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide
CID 111465101
2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 110954988
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111066409
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
CID 111077915
2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
CID 111722130
2-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylacetamide
CID 111032184
N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide
CID 111066149
1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111077332

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine (CID 111046617) is 2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine is Cc1ccc(C/N=C(\NCCS(N)(=O)=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine?
The InChIKey is USVNZJYJLXUOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-14-7-9-15(10-8-14)13-20-17(19-11-12-24(18,22)23)21-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H2,18,22,23)(H2,19,20,21).
What are the key properties of 2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine?
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine has a molecular weight of 346.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine is sourced from PubChem (CID 111046617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).