1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine

C17H20BrN3O2S — CID 111758626

IUPAC1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1
InChIInChI=1S/C17H20BrN3O2S/c1-19-17(21-13-14-5-3-2-4-6-14)20-11-12-24(22,23)16-9-7-15(18)8-10-16/h2-10H,11-13H2,1H3,(H2,19,20,21)
InChIKeyAMUKUMGMQAGTCS-UHFFFAOYSA-N
MW410.34 g/mol
LogP2.59
Rot. Bonds6

About 1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine

1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine (PubChem CID 111758626) has the molecular formula C17H20BrN3O2S and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine
PubChem CID111758626
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC Name1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1
InChIInChI=1S/C17H20BrN3O2S/c1-19-17(21-13-14-5-3-2-4-6-14)20-11-12-24(22,23)16-9-7-15(18)8-10-16/h2-10H,11-13H2,1H3,(H2,19,20,21)
InChIKeyAMUKUMGMQAGTCS-UHFFFAOYSA-N
XLogP2.59
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-(4-bromophenyl)sulfonylethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111768260
1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111759282
1-[2-(benzenesulfonyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249126
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199230
1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111763793
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134253
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893796
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494
1-[2-(benzenesulfonyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430789
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182165

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine (CID 111758626) is 1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine is C/N=C(/NCCS(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine?
The InChIKey is AMUKUMGMQAGTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c1-19-17(21-13-14-5-3-2-4-6-14)20-11-12-24(22,23)16-9-7-15(18)8-10-16/h2-10H,11-13H2,1H3,(H2,19,20,21).
What are the key properties of 1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine?
1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine has a molecular weight of 410.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine is sourced from PubChem (CID 111758626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).