3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine

C19H25N3O2S — CID 111085375

IUPAC3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25N3O2S/c1-22(2)19(21-16-17-10-5-3-6-11-17)20-14-9-15-25(23,24)18-12-7-4-8-13-18/h3-8,10-13H,9,14-16H2,1-2H3,(H,20,21)
InChIKeyRDOUREWRQRLQLL-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.56
Rot. Bonds7

About 3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine

3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine (PubChem CID 111085375) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
PubChem CID111085375
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25N3O2S/c1-22(2)19(21-16-17-10-5-3-6-11-17)20-14-9-15-25(23,24)18-12-7-4-8-13-18/h3-8,10-13H,9,14-16H2,1-2H3,(H,20,21)
InChIKeyRDOUREWRQRLQLL-UHFFFAOYSA-N
XLogP2.56
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine
CID 111060043
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024333
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032058
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111025673
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
2-benzyl-1,1-dimethyl-3-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029187
2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057756

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine?
The IUPAC name of 3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine (CID 111085375) is 3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine.
What is the SMILES notation for 3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine?
The canonical SMILES for 3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine is CN(C)/C(=N\Cc1ccccc1)NCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine?
The InChIKey is RDOUREWRQRLQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-22(2)19(21-16-17-10-5-3-6-11-17)20-14-9-15-25(23,24)18-12-7-4-8-13-18/h3-8,10-13H,9,14-16H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine?
3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine has a molecular weight of 359.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine is sourced from PubChem (CID 111085375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).