2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine

C20H21N3O3S — CID 7197441

IUPAC2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine
SMILESCOc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H21N3O3S/c1-26-18-9-6-15(7-10-18)12-13-22-20(21)23-27(24,25)19-11-8-16-4-2-3-5-17(16)14-19/h2-11,14H,12-13H2,1H3,(H3,21,22,23)
InChIKeyDRNPIMYAKQRAGV-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.68
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine

2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine (PubChem CID 7197441) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine
PubChem CID7197441
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine
SMILESCOc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H21N3O3S/c1-26-18-9-6-15(7-10-18)12-13-22-20(21)23-27(24,25)19-11-8-16-4-2-3-5-17(16)14-19/h2-11,14H,12-13H2,1H3,(H3,21,22,23)
InChIKeyDRNPIMYAKQRAGV-UHFFFAOYSA-N
XLogP2.68
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.68
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-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine (CID 7197441) is 2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine is COc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine?
The InChIKey is DRNPIMYAKQRAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-26-18-9-6-15(7-10-18)12-13-22-20(21)23-27(24,25)19-11-8-16-4-2-3-5-17(16)14-19/h2-11,14H,12-13H2,1H3,(H3,21,22,23).
What are the key properties of 2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine?
2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine has a molecular weight of 383.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylguanidine is sourced from PubChem (CID 7197441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).