1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide

C22H33IN4O2S — CID 111010990

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCCS(=O)(=O)c1ccccc1)c1ccccc1.I
InChIInChI=1S/C22H32N4O2S.HI/c1-4-26(5-2)21(19-12-8-6-9-13-19)18-25-22(23-3)24-16-17-29(27,28)20-14-10-7-11-15-20;/h6-15,21H,4-5,16-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyBBOIYVVPZFIYOF-UHFFFAOYSA-N
MW544.50 g/mol
LogP3.33
Rot. Bonds10

About 1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111010990) has the molecular formula C22H33IN4O2S and a molecular weight of 544.50 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
PubChem CID111010990
Molecular FormulaC22H33IN4O2S
Molecular Weight544.50 g/mol
Exact Mass544.14
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCCS(=O)(=O)c1ccccc1)c1ccccc1.I
InChIInChI=1S/C22H32N4O2S.HI/c1-4-26(5-2)21(19-12-8-6-9-13-19)18-25-22(23-3)24-16-17-29(27,28)20-14-10-7-11-15-20;/h6-15,21H,4-5,16-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyBBOIYVVPZFIYOF-UHFFFAOYSA-N
XLogP3.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 53.33
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-[2-(diethylamino)-2-phenylethyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111010920
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111011070
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111010972
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402768
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407620
3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111011259
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343040
1-[2-(benzenesulfonyl)ethyl]-3-[3-[benzyl(methyl)amino]butyl]-2-methylguanidine;hydroiodide
CID 111718939
1-[2-(diethylamino)-2-phenylethyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111010701

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide (CID 111010990) is 1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide is CCN(CC)C(CN/C(=N\C)NCCS(=O)(=O)c1ccccc1)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is BBOIYVVPZFIYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S.HI/c1-4-26(5-2)21(19-12-8-6-9-13-19)18-25-22(23-3)24-16-17-29(27,28)20-14-10-7-11-15-20;/h6-15,21H,4-5,16-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 544.50 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111010990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).