2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide

C20H28IN3O2S — CID 111085320

IUPAC2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C20H27N3O2S.HI/c1-3-16-10-8-11-17(4-2)19(16)23-20(21)22-14-9-15-26(24,25)18-12-6-5-7-13-18;/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H3,21,22,23);1H
InChIKeyIDVUIYBHGYZJFP-UHFFFAOYSA-N
MW501.43 g/mol
LogP4.02
Rot. Bonds8

About 2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide

2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide (PubChem CID 111085320) has the molecular formula C20H28IN3O2S and a molecular weight of 501.43 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide
PubChem CID111085320
Molecular FormulaC20H28IN3O2S
Molecular Weight501.43 g/mol
Exact Mass501.09
IUPAC Name2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C20H27N3O2S.HI/c1-3-16-10-8-11-17(4-2)19(16)23-20(21)22-14-9-15-26(24,25)18-12-6-5-7-13-18;/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H3,21,22,23);1H
InChIKeyIDVUIYBHGYZJFP-UHFFFAOYSA-N
XLogP4.02
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.02
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

1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111065199
2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111085304
2-[3-(benzenesulfonyl)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085346
1-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599
2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111812125
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024282
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819758
1-(2,6-diethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029217
2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111075012

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide (CID 111085320) is 2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/CCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The InChIKey is IDVUIYBHGYZJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S.HI/c1-3-16-10-8-11-17(4-2)19(16)23-20(21)22-14-9-15-26(24,25)18-12-6-5-7-13-18;/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide?
2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide has a molecular weight of 501.43 g/mol, XLogP of 4.02, 8 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-(2,6-diethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111085320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).