1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine

C17H22N4O2S — CID 110953016

IUPAC1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C17H22N4O2S/c1-18-17(19-12-14-8-4-3-5-9-14)20-13-15-10-6-7-11-16(15)21-24(2,22)23/h3-11,21H,12-13H2,1-2H3,(H2,18,19,20)
InChIKeyPUJCZOKIZOBXQZ-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.92
Rot. Bonds6

About 1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine

1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine (PubChem CID 110953016) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
PubChem CID110953016
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C17H22N4O2S/c1-18-17(19-12-14-8-4-3-5-9-14)20-13-15-10-6-7-11-16(15)21-24(2,22)23/h3-11,21H,12-13H2,1-2H3,(H2,18,19,20)
InChIKeyPUJCZOKIZOBXQZ-UHFFFAOYSA-N
XLogP1.92
TPSA82.59 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 ≤ 51.92
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-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420592
1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111175069
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 75364847
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411469
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257573
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001180
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968811
1-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111608135
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856341
1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111197571
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611729
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295295

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine (CID 110953016) is 1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1)NCc1ccccc1NS(C)(=O)=O.
What is the InChIKey of 1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
The InChIKey is PUJCZOKIZOBXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-18-17(19-12-14-8-4-3-5-9-14)20-13-15-10-6-7-11-16(15)21-24(2,22)23/h3-11,21H,12-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine has a molecular weight of 346.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110953016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).