1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C20H27IN4O2S — CID 111856341

IUPAC1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-21-19(23-15-20(12-13-20)17-9-4-3-5-10-17)22-14-16-8-6-7-11-18(16)24-27(2,25)26;/h3-11,24H,12-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyCMDWQZPGPHWFOZ-UHFFFAOYSA-N
MW514.43 g/mol
LogP3.07
Rot. Bonds7

About 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111856341) has the molecular formula C20H27IN4O2S and a molecular weight of 514.43 g/mol. Its IUPAC name is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111856341
Molecular FormulaC20H27IN4O2S
Molecular Weight514.43 g/mol
Exact Mass514.09
IUPAC Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-21-19(23-15-20(12-13-20)17-9-4-3-5-10-17)22-14-16-8-6-7-11-18(16)24-27(2,25)26;/h3-11,24H,12-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyCMDWQZPGPHWFOZ-UHFFFAOYSA-N
XLogP3.07
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 53.07
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-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852576
1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110953016
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855930
1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111175069
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111854658
2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111856360
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 75364847
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611729
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111855502
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111856721
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001180

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111856341) is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1NS(C)(=O)=O)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is CMDWQZPGPHWFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.HI/c1-21-19(23-15-20(12-13-20)17-9-4-3-5-10-17)22-14-16-8-6-7-11-18(16)24-27(2,25)26;/h3-11,24H,12-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 514.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).