1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine

C21H27N3O4S2 — CID 111865456

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine
SMILESCS(=O)(=O)CC/N=C(\NCCSc1ccccc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H27N3O4S2/c1-30(25,26)15-11-23-21(22-10-14-29-18-6-3-2-4-7-18)24-17-8-9-19-20(16-17)28-13-5-12-27-19/h2-4,6-9,16H,5,10-15H2,1H3,(H2,22,23,24)
InChIKeyCLSLZXHENUDWTG-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.04
Rot. Bonds8

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111865456) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111865456
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine
SMILESCS(=O)(=O)CC/N=C(\NCCSc1ccccc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H27N3O4S2/c1-30(25,26)15-11-23-21(22-10-14-29-18-6-3-2-4-7-18)24-17-8-9-19-20(16-17)28-13-5-12-27-19/h2-4,6-9,16H,5,10-15H2,1H3,(H2,22,23,24)
InChIKeyCLSLZXHENUDWTG-UHFFFAOYSA-N
XLogP3.04
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861748
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111875536
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine
CID 111871201
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033104
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111870374
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfanylethyl)guanidine
CID 111861558
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111871506
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-bis[3-(2-methoxyethoxy)propyl]guanidine
CID 111871955
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111871863
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111875556

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine (CID 111865456) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine is CS(=O)(=O)CC/N=C(\NCCSc1ccccc1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is CLSLZXHENUDWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-30(25,26)15-11-23-21(22-10-14-29-18-6-3-2-4-7-18)24-17-8-9-19-20(16-17)28-13-5-12-27-19/h2-4,6-9,16H,5,10-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 449.60 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111865456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).