1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C18H23Cl2IN4O3S — CID 109492218

IUPAC1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(O)c1cc(Cl)cc(Cl)c1.I
InChIInChI=1S/C18H22Cl2N4O3S.HI/c1-2-22-18(23-10-12-3-5-16(6-4-12)28(21,26)27)24-11-17(25)13-7-14(19)9-15(20)8-13;/h3-9,17,25H,2,10-11H2,1H3,(H2,21,26,27)(H2,22,23,24);1H
InChIKeyLAJVVNIQJSRLIR-UHFFFAOYSA-N
MW573.28 g/mol
LogP3.05
Rot. Bonds7

About 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109492218) has the molecular formula C18H23Cl2IN4O3S and a molecular weight of 573.28 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID109492218
Molecular FormulaC18H23Cl2IN4O3S
Molecular Weight573.28 g/mol
Exact Mass571.99
IUPAC Name1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(O)c1cc(Cl)cc(Cl)c1.I
InChIInChI=1S/C18H22Cl2N4O3S.HI/c1-2-22-18(23-10-12-3-5-16(6-4-12)28(21,26)27)24-11-17(25)13-7-14(19)9-15(20)8-13;/h3-9,17,25H,2,10-11H2,1H3,(H2,21,26,27)(H2,22,23,24);1H
InChIKeyLAJVVNIQJSRLIR-UHFFFAOYSA-N
XLogP3.05
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.28
LogP ≤ 53.05
H-Bond Donors ≤ 54
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

4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109492724
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109492667
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024
5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 109492710
1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127714
2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757142
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245214
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109492614
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109493181
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111701902
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109492532

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 109492218) is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(O)c1cc(Cl)cc(Cl)c1.I.
What is the InChIKey of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LAJVVNIQJSRLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O3S.HI/c1-2-22-18(23-10-12-3-5-16(6-4-12)28(21,26)27)24-11-17(25)13-7-14(19)9-15(20)8-13;/h3-9,17,25H,2,10-11H2,1H3,(H2,21,26,27)(H2,22,23,24);1H.
What are the key properties of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 573.28 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109492218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).