2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine

C18H22BrN3O4S — CID 46379143

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine
SMILESCCOc1ccc(N/C(=N\Cc2cc(Br)ccc2OC)NS(C)(=O)=O)cc1
InChIInChI=1S/C18H22BrN3O4S/c1-4-26-16-8-6-15(7-9-16)21-18(22-27(3,23)24)20-12-13-11-14(19)5-10-17(13)25-2/h5-11H,4,12H2,1-3H3,(H2,20,21,22)
InChIKeyPTLJGOVCDXBQIN-UHFFFAOYSA-N
MW456.36 g/mol
LogP3.37
Rot. Bonds7

About 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine

2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine (PubChem CID 46379143) has the molecular formula C18H22BrN3O4S and a molecular weight of 456.36 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine
PubChem CID46379143
Molecular FormulaC18H22BrN3O4S
Molecular Weight456.36 g/mol
Exact Mass455.05
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine
SMILESCCOc1ccc(N/C(=N\Cc2cc(Br)ccc2OC)NS(C)(=O)=O)cc1
InChIInChI=1S/C18H22BrN3O4S/c1-4-26-16-8-6-15(7-9-16)21-18(22-27(3,23)24)20-12-13-11-14(19)5-10-17(13)25-2/h5-11H,4,12H2,1-3H3,(H2,20,21,22)
InChIKeyPTLJGOVCDXBQIN-UHFFFAOYSA-N
XLogP3.37
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine
CID 111092792
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111092798
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965724
2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988569
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940871
(5-bromo-2-methoxyphenyl)-(4-ethoxyphenyl)methanone
CID 43339931
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
CID 111092778
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-methylthiourea
CID 8682606
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
5-bromo-2-ethoxy-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17352919
2-(4-bromophenyl)-N-(4-ethoxyphenyl)acetamide
CID 2268503

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine (CID 46379143) is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine is CCOc1ccc(N/C(=N\Cc2cc(Br)ccc2OC)NS(C)(=O)=O)cc1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine?
The InChIKey is PTLJGOVCDXBQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4S/c1-4-26-16-8-6-15(7-9-16)21-18(22-27(3,23)24)20-12-13-11-14(19)5-10-17(13)25-2/h5-11H,4,12H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine?
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine has a molecular weight of 456.36 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine is sourced from PubChem (CID 46379143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).