1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide

C17H21Cl2IN4O2S — CID 111197571

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1Cl)NCc1ccccc1NS(C)(=O)=O.I
InChIInChI=1S/C17H20Cl2N4O2S.HI/c1-20-17(21-10-12-7-8-14(18)9-15(12)19)22-11-13-5-3-4-6-16(13)23-26(2,24)25;/h3-9,23H,10-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyVBTNSFHWHRAIJZ-UHFFFAOYSA-N
MW543.26 g/mol
LogP3.85
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111197571) has the molecular formula C17H21Cl2IN4O2S and a molecular weight of 543.26 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111197571
Molecular FormulaC17H21Cl2IN4O2S
Molecular Weight543.26 g/mol
Exact Mass541.98
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1Cl)NCc1ccccc1NS(C)(=O)=O.I
InChIInChI=1S/C17H20Cl2N4O2S.HI/c1-20-17(21-10-12-7-8-14(18)9-15(12)19)22-11-13-5-3-4-6-16(13)23-26(2,24)25;/h3-9,23H,10-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyVBTNSFHWHRAIJZ-UHFFFAOYSA-N
XLogP3.85
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.26
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111175069
1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110953016
N-[(2,4-dichlorophenyl)methyl]-2-(methanesulfonamido)benzamide
CID 31321210
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 75364847
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001180
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968811
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111569368
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611729
1-[(2,4-dichlorophenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893037
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111569369
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257573

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111197571) is 1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Cl)cc1Cl)NCc1ccccc1NS(C)(=O)=O.I.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VBTNSFHWHRAIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O2S.HI/c1-20-17(21-10-12-7-8-14(18)9-15(12)19)22-11-13-5-3-4-6-16(13)23-26(2,24)25;/h3-9,23H,10-11H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 543.26 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111197571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).