1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide

C14H23F2IN4O3S — CID 111864761

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C14H22F2N4O3S.HI/c1-3-24(21,22)20-9-8-18-14(17-2)19-10-11-6-4-5-7-12(11)23-13(15)16;/h4-7,13,20H,3,8-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyPBORVVUJBSMWSJ-UHFFFAOYSA-N
MW492.33 g/mol
LogP1.51
Rot. Bonds9

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111864761) has the molecular formula C14H23F2IN4O3S and a molecular weight of 492.33 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111864761
Molecular FormulaC14H23F2IN4O3S
Molecular Weight492.33 g/mol
Exact Mass492.05
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C14H22F2N4O3S.HI/c1-3-24(21,22)20-9-8-18-14(17-2)19-10-11-6-4-5-7-12(11)23-13(15)16;/h4-7,13,20H,3,8-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyPBORVVUJBSMWSJ-UHFFFAOYSA-N
XLogP1.51
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111998356
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111998357
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111865492
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272
ethyl 4-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111865993
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide (CID 111864761) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide is CCS(=O)(=O)NCCN/C(=N\C)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is PBORVVUJBSMWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N4O3S.HI/c1-3-24(21,22)20-9-8-18-14(17-2)19-10-11-6-4-5-7-12(11)23-13(15)16;/h4-7,13,20H,3,8-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 492.33 g/mol, XLogP of 1.51, 9 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]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111864761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).