1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine

C16H18FN3O3S — CID 7197515

IUPAC1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccccc1CC/N=C(\N)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S/c1-23-15-5-3-2-4-12(15)10-11-19-16(18)20-24(21,22)14-8-6-13(17)7-9-14/h2-9H,10-11H2,1H3,(H3,18,19,20)
InChIKeyDBBPRENTQXUXRM-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.67
Rot. Bonds6

About 1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine

1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine (PubChem CID 7197515) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
PubChem CID7197515
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccccc1CC/N=C(\N)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S/c1-23-15-5-3-2-4-12(15)10-11-19-16(18)20-24(21,22)14-8-6-13(17)7-9-14/h2-9H,10-11H2,1H3,(H3,18,19,20)
InChIKeyDBBPRENTQXUXRM-UHFFFAOYSA-N
XLogP1.67
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.67
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-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine (CID 7197515) is 1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine is COc1ccccc1CC/N=C(\N)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine?
The InChIKey is DBBPRENTQXUXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-23-15-5-3-2-4-12(15)10-11-19-16(18)20-24(21,22)14-8-6-13(17)7-9-14/h2-9H,10-11H2,1H3,(H3,18,19,20).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine?
1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine has a molecular weight of 351.40 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-2-[2-(2-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 7197515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).