1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine

C17H20FN3O3S — CID 46379145

IUPAC1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine
SMILESCCOc1ccc(N/C(=N/Cc2cccc(F)c2)NS(C)(=O)=O)cc1
InChIInChI=1S/C17H20FN3O3S/c1-3-24-16-9-7-15(8-10-16)20-17(21-25(2,22)23)19-12-13-5-4-6-14(18)11-13/h4-11H,3,12H2,1-2H3,(H2,19,20,21)
InChIKeyRVZHPWIQXIBJCC-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.74
Rot. Bonds6

About 1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine

1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine (PubChem CID 46379145) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine
PubChem CID46379145
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine
SMILESCCOc1ccc(N/C(=N/Cc2cccc(F)c2)NS(C)(=O)=O)cc1
InChIInChI=1S/C17H20FN3O3S/c1-3-24-16-9-7-15(8-10-16)20-17(21-25(2,22)23)19-12-13-5-4-6-14(18)11-13/h4-11H,3,12H2,1-2H3,(H2,19,20,21)
InChIKeyRVZHPWIQXIBJCC-UHFFFAOYSA-N
XLogP2.74
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.74
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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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine
CID 46379169
ethyl N-[4-[(3-fluorophenyl)methoxy]phenyl]carbamate
CID 110359980
2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine
CID 102482991
N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(3-fluorophenyl)-2-methylpropanamide
CID 48863912
2-(4-ethoxyphenyl)-N-(3-fluorophenyl)acetamide
CID 26579486
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817728
N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
CID 46293140
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773412
2-(4-ethoxyanilino)-N-(3-fluorophenyl)acetamide
CID 28569623
2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine
CID 46379210
N-(4-ethoxyphenyl)-4-[[2-(3-fluoroanilino)acetyl]amino]benzamide
CID 9098933

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine (CID 46379145) is 1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine is CCOc1ccc(N/C(=N/Cc2cccc(F)c2)NS(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine?
The InChIKey is RVZHPWIQXIBJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-3-24-16-9-7-15(8-10-16)20-17(21-25(2,22)23)19-12-13-5-4-6-14(18)11-13/h4-11H,3,12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine?
1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine has a molecular weight of 365.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine is sourced from PubChem (CID 46379145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).