2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine

C20H27N3O2S — CID 111287593

IUPAC2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)N(C)Cc1ccccc1C
InChIInChI=1S/C20H27N3O2S/c1-4-21-20(23(3)16-18-11-9-8-10-17(18)2)22-14-15-26(24,25)19-12-6-5-7-13-19/h5-13H,4,14-16H2,1-3H3,(H,21,22)
InChIKeyFMWHUDCEKDQGAD-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.87
Rot. Bonds7

About 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine

2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine (PubChem CID 111287593) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
PubChem CID111287593
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)N(C)Cc1ccccc1C
InChIInChI=1S/C20H27N3O2S/c1-4-21-20(23(3)16-18-11-9-8-10-17(18)2)22-14-15-26(24,25)19-12-6-5-7-13-19/h5-13H,4,14-16H2,1-3H3,(H,21,22)
InChIKeyFMWHUDCEKDQGAD-UHFFFAOYSA-N
XLogP2.87
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
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-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307940
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307939
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286905
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110950747
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423193
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 111275835
2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306778
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111294490
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine (CID 111287593) is 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine is CCN/C(=N\CCS(=O)(=O)c1ccccc1)N(C)Cc1ccccc1C.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The InChIKey is FMWHUDCEKDQGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-4-21-20(23(3)16-18-11-9-8-10-17(18)2)22-14-15-26(24,25)19-12-6-5-7-13-19/h5-13H,4,14-16H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine has a molecular weight of 373.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111287593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).