1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide

C19H27IN4O3S — CID 111079836

IUPAC1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1.I
InChIInChI=1S/C19H26N4O3S.HI/c1-14(2)23(3)27(24,25)18-11-5-15(6-12-18)13-21-19(20)22-16-7-9-17(26-4)10-8-16;/h5-12,14H,13H2,1-4H3,(H3,20,21,22);1H
InChIKeyOGIARMMTTLLORU-UHFFFAOYSA-N
MW518.42 g/mol
LogP3.27
Rot. Bonds7

About 1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide

1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111079836) has the molecular formula C19H27IN4O3S and a molecular weight of 518.42 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111079836
Molecular FormulaC19H27IN4O3S
Molecular Weight518.42 g/mol
Exact Mass518.08
IUPAC Name1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1.I
InChIInChI=1S/C19H26N4O3S.HI/c1-14(2)23(3)27(24,25)18-11-5-15(6-12-18)13-21-19(20)22-16-7-9-17(26-4)10-8-16;/h5-12,14H,13H2,1-4H3,(H3,20,21,22);1H
InChIKeyOGIARMMTTLLORU-UHFFFAOYSA-N
XLogP3.27
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 53.27
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079878
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111034023
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111071899
1-butan-2-yl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 110920996
1-(3-methylbutyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079838
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079892
methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024008
4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111048251
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (CID 111079836) is 1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1.I.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OGIARMMTTLLORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S.HI/c1-14(2)23(3)27(24,25)18-11-5-15(6-12-18)13-21-19(20)22-16-7-9-17(26-4)10-8-16;/h5-12,14H,13H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of 1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111079836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).