1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine

C18H23N3O3S — CID 7197429

IUPAC1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H23N3O3S/c1-13-4-9-17(12-14(13)2)25(22,23)21-18(19)20-11-10-15-5-7-16(24-3)8-6-15/h4-9,12H,10-11H2,1-3H3,(H3,19,20,21)
InChIKeyQGMLXIZMSNBTJG-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.15
Rot. Bonds6

About 1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine

1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 7197429) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID7197429
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H23N3O3S/c1-13-4-9-17(12-14(13)2)25(22,23)21-18(19)20-11-10-15-5-7-16(24-3)8-6-15/h4-9,12H,10-11H2,1-3H3,(H3,19,20,21)
InChIKeyQGMLXIZMSNBTJG-UHFFFAOYSA-N
XLogP2.15
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine (CID 7197429) is 1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine is COc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is QGMLXIZMSNBTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-13-4-9-17(12-14(13)2)25(22,23)21-18(19)20-11-10-15-5-7-16(24-3)8-6-15/h4-9,12H,10-11H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine?
1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 361.47 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 7197429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).