2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine

C19H25N3O6S — CID 7197497

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine
SMILESCOc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C19H25N3O6S/c1-25-15-7-5-13(11-17(15)27-3)9-10-21-19(20)22-29(23,24)14-6-8-16(26-2)18(12-14)28-4/h5-8,11-12H,9-10H2,1-4H3,(H3,20,21,22)
InChIKeyRRXPTGZHFCCIAI-UHFFFAOYSA-N
MW423.49 g/mol
LogP1.56
Rot. Bonds9

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine (PubChem CID 7197497) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine
PubChem CID7197497
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine
SMILESCOc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C19H25N3O6S/c1-25-15-7-5-13(11-17(15)27-3)9-10-21-19(20)22-29(23,24)14-6-8-16(26-2)18(12-14)28-4/h5-8,11-12H,9-10H2,1-4H3,(H3,20,21,22)
InChIKeyRRXPTGZHFCCIAI-UHFFFAOYSA-N
XLogP1.56
TPSA121.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide
CID 47115056
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
CID 11358539
2-[2-(2,6-difluorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111060703
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
[amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 7197475
(2R)-N-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-3-methylsulfanylpropanamide
CID 95177968
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine (CID 7197497) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine is COc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine?
The InChIKey is RRXPTGZHFCCIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-25-15-7-5-13(11-17(15)27-3)9-10-21-19(20)22-29(23,24)14-6-8-16(26-2)18(12-14)28-4/h5-8,11-12H,9-10H2,1-4H3,(H3,20,21,22).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine?
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine has a molecular weight of 423.49 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine is sourced from PubChem (CID 7197497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).