2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

C18H25IN4O3S — CID 111043823

IUPAC2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCNS(=O)(=O)c1cc(C)ccc1C.I
InChIInChI=1S/C18H24N4O3S.HI/c1-13-8-9-14(2)17(12-13)26(23,24)21-11-10-20-18(19)22-15-6-4-5-7-16(15)25-3;/h4-9,12,21H,10-11H2,1-3H3,(H3,19,20,22);1H
InChIKeyUUKLFQVWZGVJEO-UHFFFAOYSA-N
MW504.39 g/mol
LogP2.64
Rot. Bonds7

About 2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111043823) has the molecular formula C18H25IN4O3S and a molecular weight of 504.39 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
PubChem CID111043823
Molecular FormulaC18H25IN4O3S
Molecular Weight504.39 g/mol
Exact Mass504.07
IUPAC Name2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCNS(=O)(=O)c1cc(C)ccc1C.I
InChIInChI=1S/C18H24N4O3S.HI/c1-13-8-9-14(2)17(12-13)26(23,24)21-11-10-20-18(19)22-15-6-4-5-7-16(15)25-3;/h4-9,12,21H,10-11H2,1-3H3,(H3,19,20,22);1H
InChIKeyUUKLFQVWZGVJEO-UHFFFAOYSA-N
XLogP2.64
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 52.64
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

2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111043857
1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063389
1-(2-methoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077718
1-(2-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111031973
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7977297
2-(2,5-dimethylanilino)-N-(2-methoxyphenyl)acetamide
CID 9079653
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-ethoxyphenyl)propanamide
CID 78768790
2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,1,3,3-tetramethylguanidine
CID 75493953
1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034253
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 119942646

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (CID 111043823) is 2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/CCNS(=O)(=O)c1cc(C)ccc1C.I.
What is the InChIKey of 2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is UUKLFQVWZGVJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S.HI/c1-13-8-9-14(2)17(12-13)26(23,24)21-11-10-20-18(19)22-15-6-4-5-7-16(15)25-3;/h4-9,12,21H,10-11H2,1-3H3,(H3,19,20,22);1H.
What are the key properties of 2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 504.39 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111043823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).