1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

C20H27N3O4S — CID 109461484

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C20H27N3O4S/c1-21-20(22-12-15-28(24,25)19-10-4-3-5-11-19)23-17-8-6-9-18(16-17)27-14-7-13-26-2/h3-6,8-11,16H,7,12-15H2,1-2H3,(H2,21,22,23)
InChIKeyUEYWDGZYHYKTDH-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.56
Rot. Bonds10

About 1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (PubChem CID 109461484) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
PubChem CID109461484
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C20H27N3O4S/c1-21-20(22-12-15-28(24,25)19-10-4-3-5-11-19)23-17-8-6-9-18(16-17)27-14-7-13-26-2/h3-6,8-11,16H,7,12-15H2,1-2H3,(H2,21,22,23)
InChIKeyUEYWDGZYHYKTDH-UHFFFAOYSA-N
XLogP2.56
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 109461742
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 109461788
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109462020
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461399
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109461091
4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109461855

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (CID 109461484) is 1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is C/N=C(\NCCS(=O)(=O)c1ccccc1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The InChIKey is UEYWDGZYHYKTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-21-20(22-12-15-28(24,25)19-10-4-3-5-11-19)23-17-8-6-9-18(16-17)27-14-7-13-26-2/h3-6,8-11,16H,7,12-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine has a molecular weight of 405.52 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is sourced from PubChem (CID 109461484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).