3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C21H27F3IN3O2S — CID 111300066

IUPAC3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C21H26F3N3O2S.HI/c1-25-20(27(2)15-17-9-11-19(12-10-17)21(22,23)24)26-13-6-14-30(28,29)16-18-7-4-3-5-8-18;/h3-5,7-12H,6,13-16H2,1-2H3,(H,25,26);1H
InChIKeyPBFFCEZUJWWRCZ-UHFFFAOYSA-N
MW569.43 g/mol
LogP4.34
Rot. Bonds8

About 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111300066) has the molecular formula C21H27F3IN3O2S and a molecular weight of 569.43 g/mol. Its IUPAC name is 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111300066
Molecular FormulaC21H27F3IN3O2S
Molecular Weight569.43 g/mol
Exact Mass569.08
IUPAC Name3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C21H26F3N3O2S.HI/c1-25-20(27(2)15-17-9-11-19(12-10-17)21(22,23)24)26-13-6-14-30(28,29)16-18-7-4-3-5-8-18;/h3-5,7-12H,6,13-16H2,1-2H3,(H,25,26);1H
InChIKeyPBFFCEZUJWWRCZ-UHFFFAOYSA-N
XLogP4.34
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
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

3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine
CID 111283291
3-[2-(benzenesulfonyl)ethyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299600
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299910
3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287364
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925
1-(3-benzylsulfonylpropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268154
ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111299575
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111275472
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111307350
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111289462

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111300066) is 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)N(C)Cc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PBFFCEZUJWWRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2S.HI/c1-25-20(27(2)15-17-9-11-19(12-10-17)21(22,23)24)26-13-6-14-30(28,29)16-18-7-4-3-5-8-18;/h3-5,7-12H,6,13-16H2,1-2H3,(H,25,26);1H.
What are the key properties of 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 569.43 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111300066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).