2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C18H24IN3O2S — CID 111085304

IUPAC2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCS(=O)(=O)c2ccccc2)c1.I
InChIInChI=1S/C18H23N3O2S.HI/c1-14-11-15(2)13-16(12-14)21-18(19)20-9-6-10-24(22,23)17-7-4-3-5-8-17;/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H3,19,20,21);1H
InChIKeyTYISXUGFUCPHIK-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.51
Rot. Bonds6

About 2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111085304) has the molecular formula C18H24IN3O2S and a molecular weight of 473.38 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111085304
Molecular FormulaC18H24IN3O2S
Molecular Weight473.38 g/mol
Exact Mass473.06
IUPAC Name2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCS(=O)(=O)c2ccccc2)c1.I
InChIInChI=1S/C18H23N3O2S.HI/c1-14-11-15(2)13-16(12-14)21-18(19)20-9-6-10-24(22,23)17-7-4-3-5-8-17;/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H3,19,20,21);1H
InChIKeyTYISXUGFUCPHIK-UHFFFAOYSA-N
XLogP3.51
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(benzenesulfonyl)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085346
2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111085320
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093466
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093467
1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111068931
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine
CID 111810778
2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111807837
2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine
CID 111065202
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111085304) is 2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCCS(=O)(=O)c2ccccc2)c1.I.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is TYISXUGFUCPHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.HI/c1-14-11-15(2)13-16(12-14)21-18(19)20-9-6-10-24(22,23)17-7-4-3-5-8-17;/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111085304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).