1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine

C22H30N4O2S — CID 111855502

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H30N4O2S/c1-23-21(25-17-22(14-9-15-22)19-11-5-4-6-12-19)24-16-18-10-7-8-13-20(18)29(27,28)26(2)3/h4-8,10-13H,9,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyCHTKQYAERQKXED-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.72
Rot. Bonds7

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine (PubChem CID 111855502) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine
PubChem CID111855502
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H30N4O2S/c1-23-21(25-17-22(14-9-15-22)19-11-5-4-6-12-19)24-16-18-10-7-8-13-20(18)29(27,28)26(2)3/h4-8,10-13H,9,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyCHTKQYAERQKXED-UHFFFAOYSA-N
XLogP2.72
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638964
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111854658
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852576
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856341
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111891219
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215724
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111325814
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111375606

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine (CID 111855502) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine is C/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine?
The InChIKey is CHTKQYAERQKXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-23-21(25-17-22(14-9-15-22)19-11-5-4-6-12-19)24-16-18-10-7-8-13-20(18)29(27,28)26(2)3/h4-8,10-13H,9,14-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine has a molecular weight of 414.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 111855502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).