1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C18H22F2N4O3S — CID 111865264

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C18H22F2N4O3S/c1-22-18(24-12-14-4-2-3-5-16(14)27-17(19)20)23-11-10-13-6-8-15(9-7-13)28(21,25)26/h2-9,17H,10-12H2,1H3,(H2,21,25,26)(H2,22,23,24)
InChIKeyMRCXIIDFNRRJFY-UHFFFAOYSA-N
MW412.46 g/mol
LogP1.84
Rot. Bonds8

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111865264) has the molecular formula C18H22F2N4O3S and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111865264
Molecular FormulaC18H22F2N4O3S
Molecular Weight412.46 g/mol
Exact Mass412.14
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C18H22F2N4O3S/c1-22-18(24-12-14-4-2-3-5-16(14)27-17(19)20)23-11-10-13-6-8-15(9-7-13)28(21,25)26/h2-9,17H,10-12H2,1H3,(H2,21,25,26)(H2,22,23,24)
InChIKeyMRCXIIDFNRRJFY-UHFFFAOYSA-N
XLogP1.84
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.84
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-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285
2-methyl-1-[2-(4-sulfamoylphenyl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848010
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
N-[4-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111865032
2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111865989
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111865492
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111233396
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111864761
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111998357
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111902108

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111865264) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is MRCXIIDFNRRJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O3S/c1-22-18(24-12-14-4-2-3-5-16(14)27-17(19)20)23-11-10-13-6-8-15(9-7-13)28(21,25)26/h2-9,17H,10-12H2,1H3,(H2,21,25,26)(H2,22,23,24).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 412.46 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111865264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).