1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine

C18H20ClF2N3O3S — CID 111709343

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(C)(=O)=O)cc1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H20ClF2N3O3S/c1-22-18(23-10-12-3-6-15(7-4-12)28(2,25)26)24-11-13-9-14(19)5-8-16(13)27-17(20)21/h3-9,17H,10-11H2,1-2H3,(H2,22,23,24)
InChIKeyCPAKZXUYUIFUPQ-UHFFFAOYSA-N
MW431.89 g/mol
LogP3.21
Rot. Bonds7

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine (PubChem CID 111709343) has the molecular formula C18H20ClF2N3O3S and a molecular weight of 431.89 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
PubChem CID111709343
Molecular FormulaC18H20ClF2N3O3S
Molecular Weight431.89 g/mol
Exact Mass431.09
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(C)(=O)=O)cc1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H20ClF2N3O3S/c1-22-18(23-10-12-3-6-15(7-4-12)28(2,25)26)24-11-13-9-14(19)5-8-16(13)27-17(20)21/h3-9,17H,10-11H2,1-2H3,(H2,22,23,24)
InChIKeyCPAKZXUYUIFUPQ-UHFFFAOYSA-N
XLogP3.21
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 53.21
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'}

Analyze 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111709005
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111708572
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111708887
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111709045
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111708942
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111708925
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111708922
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131974
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111709171
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111709145

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine (CID 111709343) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine is C/N=C(\NCc1ccc(S(C)(=O)=O)cc1)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The InChIKey is CPAKZXUYUIFUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3O3S/c1-22-18(23-10-12-3-6-15(7-4-12)28(2,25)26)24-11-13-9-14(19)5-8-16(13)27-17(20)21/h3-9,17H,10-11H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine has a molecular weight of 431.89 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111709343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).