2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine

C19H28N4O4S2 — CID 111101497

IUPAC2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCCN(CC)S(=O)(=O)c1ccc(CC/N=C(\N)Nc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C19H28N4O4S2/c1-5-23(6-2)29(24,25)18-10-8-15(28-18)11-12-21-19(20)22-14-7-9-16(26-3)17(13-14)27-4/h7-10,13H,5-6,11-12H2,1-4H3,(H3,20,21,22)
InChIKeyOLXYUTOFWYAIIL-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.77
Rot. Bonds10

About 2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine

2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 111101497) has the molecular formula C19H28N4O4S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID111101497
Molecular FormulaC19H28N4O4S2
Molecular Weight440.59 g/mol
Exact Mass440.16
IUPAC Name2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCCN(CC)S(=O)(=O)c1ccc(CC/N=C(\N)Nc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C19H28N4O4S2/c1-5-23(6-2)29(24,25)18-10-8-15(28-18)11-12-21-19(20)22-14-7-9-16(26-3)17(13-14)27-4/h7-10,13H,5-6,11-12H2,1-4H3,(H3,20,21,22)
InChIKeyOLXYUTOFWYAIIL-UHFFFAOYSA-N
XLogP2.77
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-phenylguanidine
CID 110936922
1-tert-butyl-2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]guanidine
CID 111101475
1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine
CID 111098751
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817273
N-(3,4-dimethoxyphenyl)-2-[(5-ethylthiophen-2-yl)sulfonylamino]acetamide
CID 112999325
1-(3,4-dimethoxyphenyl)-2-[3-(dipropylamino)propyl]guanidine
CID 111077445
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine (CID 111101497) is 2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine is CCN(CC)S(=O)(=O)c1ccc(CC/N=C(\N)Nc2ccc(OC)c(OC)c2)s1.
What is the InChIKey of 2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is OLXYUTOFWYAIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S2/c1-5-23(6-2)29(24,25)18-10-8-15(28-18)11-12-21-19(20)22-14-7-9-16(26-3)17(13-14)27-4/h7-10,13H,5-6,11-12H2,1-4H3,(H3,20,21,22).
What are the key properties of 2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 440.59 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111101497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).