1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

C19H26FIN4O3S — CID 110942157

IUPAC1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1.I
InChIInChI=1S/C19H25FN4O3S.HI/c1-21-19(22-9-10-27-2)23-13-16-6-4-8-18(12-16)28(25,26)24-14-15-5-3-7-17(20)11-15;/h3-8,11-12,24H,9-10,13-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyOEWOUJZFSRKZRK-UHFFFAOYSA-N
MW536.41 g/mol
LogP2.23
Rot. Bonds9

About 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 110942157) has the molecular formula C19H26FIN4O3S and a molecular weight of 536.41 g/mol. Its IUPAC name is 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID110942157
Molecular FormulaC19H26FIN4O3S
Molecular Weight536.41 g/mol
Exact Mass536.08
IUPAC Name1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1.I
InChIInChI=1S/C19H25FN4O3S.HI/c1-21-19(22-9-10-27-2)23-13-16-6-4-8-18(12-16)28(25,26)24-14-15-5-3-7-17(20)11-15;/h3-8,11-12,24H,9-10,13-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyOEWOUJZFSRKZRK-UHFFFAOYSA-N
XLogP2.23
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 52.23
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-(3-fluorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831979
1-[2-(3-fluorophenyl)ethyl]-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111395750
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 111427144
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125456
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111828316
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111829570
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831142
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111832459
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111831892
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111395418

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (CID 110942157) is 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCOC)NCc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1.I.
What is the InChIKey of 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is OEWOUJZFSRKZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S.HI/c1-21-19(22-9-10-27-2)23-13-16-6-4-8-18(12-16)28(25,26)24-14-15-5-3-7-17(20)11-15;/h3-8,11-12,24H,9-10,13-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 536.41 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110942157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).