1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine

C21H29FN4O3S — CID 111588523

IUPAC1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(C)c(OC)c1)NCCS(=O)(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C21H29FN4O3S/c1-15-6-8-18(14-19(15)22)26-30(27,28)12-11-25-21(23-3)24-10-9-17-7-5-16(2)20(13-17)29-4/h5-8,13-14,26H,9-12H2,1-4H3,(H2,23,24,25)
InChIKeyWNOWHEVSXMKZBT-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.60
Rot. Bonds9

About 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine

1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine (PubChem CID 111588523) has the molecular formula C21H29FN4O3S and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
PubChem CID111588523
Molecular FormulaC21H29FN4O3S
Molecular Weight436.55 g/mol
Exact Mass436.19
IUPAC Name1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(C)c(OC)c1)NCCS(=O)(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C21H29FN4O3S/c1-15-6-8-18(14-19(15)22)26-30(27,28)12-11-25-21(23-3)24-10-9-17-7-5-16(2)20(13-17)29-4/h5-8,13-14,26H,9-12H2,1-4H3,(H2,23,24,25)
InChIKeyWNOWHEVSXMKZBT-UHFFFAOYSA-N
XLogP2.60
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.60
H-Bond Donors ≤ 53
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-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178998
1-(cyclopropylmethyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111867717
1-(2-ethylbutyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine
CID 111890601
1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111240492
N-(4-fluorophenyl)-2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111588875
1-[2-(2-fluorophenyl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589131
1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine
CID 110944094
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181596
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111391874
methyl N-[4-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111589499
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855619

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine (CID 111588523) is 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccc(C)c(OC)c1)NCCS(=O)(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The InChIKey is WNOWHEVSXMKZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3S/c1-15-6-8-18(14-19(15)22)26-30(27,28)12-11-25-21(23-3)24-10-9-17-7-5-16(2)20(13-17)29-4/h5-8,13-14,26H,9-12H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine has a molecular weight of 436.55 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111588523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).