1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine

C16H17F2N3O3S — CID 7197423

IUPAC1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CC/N=C(\N)NS(=O)(=O)c2cc(F)ccc2F)cc1
InChIInChI=1S/C16H17F2N3O3S/c1-24-13-5-2-11(3-6-13)8-9-20-16(19)21-25(22,23)15-10-12(17)4-7-14(15)18/h2-7,10H,8-9H2,1H3,(H3,19,20,21)
InChIKeyLODJGUBBVIGQLL-UHFFFAOYSA-N
MW369.39 g/mol
LogP1.81
Rot. Bonds6

About 1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine

1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 7197423) has the molecular formula C16H17F2N3O3S and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID7197423
Molecular FormulaC16H17F2N3O3S
Molecular Weight369.39 g/mol
Exact Mass369.10
IUPAC Name1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CC/N=C(\N)NS(=O)(=O)c2cc(F)ccc2F)cc1
InChIInChI=1S/C16H17F2N3O3S/c1-24-13-5-2-11(3-6-13)8-9-20-16(19)21-25(22,23)15-10-12(17)4-7-14(15)18/h2-7,10H,8-9H2,1H3,(H3,19,20,21)
InChIKeyLODJGUBBVIGQLL-UHFFFAOYSA-N
XLogP1.81
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.81
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-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine (CID 7197423) is 1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine is COc1ccc(CC/N=C(\N)NS(=O)(=O)c2cc(F)ccc2F)cc1.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is LODJGUBBVIGQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3S/c1-24-13-5-2-11(3-6-13)8-9-20-16(19)21-25(22,23)15-10-12(17)4-7-14(15)18/h2-7,10H,8-9H2,1H3,(H3,19,20,21).
What are the key properties of 1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine?
1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 369.39 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfonyl-2-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 7197423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).