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

C19H25N3O4S — CID 7197471

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine
SMILESCOc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C19H25N3O4S/c1-13-5-7-16(11-14(13)2)27(23,24)22-19(20)21-10-9-15-6-8-17(25-3)18(12-15)26-4/h5-8,11-12H,9-10H2,1-4H3,(H3,20,21,22)
InChIKeyASCXNBWMNSXSDR-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.16
Rot. Bonds7

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

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine (PubChem CID 7197471) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine
PubChem CID7197471
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine
SMILESCOc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C19H25N3O4S/c1-13-5-7-16(11-14(13)2)27(23,24)22-19(20)21-10-9-15-6-8-17(25-3)18(12-15)26-4/h5-8,11-12H,9-10H2,1-4H3,(H3,20,21,22)
InChIKeyASCXNBWMNSXSDR-UHFFFAOYSA-N
XLogP2.16
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine (CID 7197471) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine is COc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine?
The InChIKey is ASCXNBWMNSXSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13-5-7-16(11-14(13)2)27(23,24)22-19(20)21-10-9-15-6-8-17(25-3)18(12-15)26-4/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-dimethylphenyl)sulfonylguanidine?
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine has a molecular weight of 391.49 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylguanidine is sourced from PubChem (CID 7197471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).