1-(2-benzylsulfonylethyl)-2-methylguanidine

C11H17N3O2S — CID 119120447

IUPAC1-(2-benzylsulfonylethyl)-2-methylguanidine
SMILESC/N=C(\N)NCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C11H17N3O2S/c1-13-11(12)14-7-8-17(15,16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H3,12,13,14)
InChIKeyMNUOWIGCQQKVRS-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.14
Rot. Bonds5

About 1-(2-benzylsulfonylethyl)-2-methylguanidine

1-(2-benzylsulfonylethyl)-2-methylguanidine (PubChem CID 119120447) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(2-benzylsulfonylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(2-benzylsulfonylethyl)-2-methylguanidine
PubChem CID119120447
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-(2-benzylsulfonylethyl)-2-methylguanidine
SMILESC/N=C(\N)NCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C11H17N3O2S/c1-13-11(12)14-7-8-17(15,16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H3,12,13,14)
InChIKeyMNUOWIGCQQKVRS-UHFFFAOYSA-N
XLogP0.14
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.14
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

2-(3-benzylsulfonylpropyl)-1-butylguanidine
CID 111065172
2-methyl-1-(3-phenylpropyl)guanidine;hydrochloride
CID 175076305
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
N-(2-benzylsulfonylethyl)-2-chlorobenzamide
CID 47029455
(2S,5R)-5-(aminomethyl)-N-(2-benzylsulfonylethyl)oxolane-2-carboxamide;hydrochloride
CID 120790043
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(2-ethylsulfonylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198598
3-benzylsulfonylpropanamide;hydrochloride
CID 142652348
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
2-methyl-1-(2-sulfamoylethyl)guanidine
CID 62358628

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfonylethyl)-2-methylguanidine?
The IUPAC name of 1-(2-benzylsulfonylethyl)-2-methylguanidine (CID 119120447) is 1-(2-benzylsulfonylethyl)-2-methylguanidine.
What is the SMILES notation for 1-(2-benzylsulfonylethyl)-2-methylguanidine?
The canonical SMILES for 1-(2-benzylsulfonylethyl)-2-methylguanidine is C/N=C(\N)NCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfonylethyl)-2-methylguanidine?
The InChIKey is MNUOWIGCQQKVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-13-11(12)14-7-8-17(15,16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H3,12,13,14).
What are the key properties of 1-(2-benzylsulfonylethyl)-2-methylguanidine?
1-(2-benzylsulfonylethyl)-2-methylguanidine has a molecular weight of 255.34 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfonylethyl)-2-methylguanidine is sourced from PubChem (CID 119120447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).