2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine

C17H21N3O3S — CID 7197531

IUPAC2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine
SMILESCOc1ccccc1CC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21N3O3S/c1-13-7-9-15(10-8-13)24(21,22)20-17(18)19-12-11-14-5-3-4-6-16(14)23-2/h3-10H,11-12H2,1-2H3,(H3,18,19,20)
InChIKeyKXLPHZDJRDBUNM-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.84
Rot. Bonds6

About 2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine

2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine (PubChem CID 7197531) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine
PubChem CID7197531
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine
SMILESCOc1ccccc1CC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21N3O3S/c1-13-7-9-15(10-8-13)24(21,22)20-17(18)19-12-11-14-5-3-4-6-16(14)23-2/h3-10H,11-12H2,1-2H3,(H3,18,19,20)
InChIKeyKXLPHZDJRDBUNM-UHFFFAOYSA-N
XLogP1.84
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.84
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 2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine?
The IUPAC name of 2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine (CID 7197531) is 2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine?
The canonical SMILES for 2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine is COc1ccccc1CC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine?
The InChIKey is KXLPHZDJRDBUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-13-7-9-15(10-8-13)24(21,22)20-17(18)19-12-11-14-5-3-4-6-16(14)23-2/h3-10H,11-12H2,1-2H3,(H3,18,19,20).
What are the key properties of 2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine?
2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine has a molecular weight of 347.44 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylguanidine is sourced from PubChem (CID 7197531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).