1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C20H33IN6O2S — CID 111950904

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)NC(C)(C)C)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C20H32N6O2S.HI/c1-14-17(15(2)26(7)24-14)13-23-19(21-6)22-12-16-10-8-9-11-18(16)29(27,28)25-20(3,4)5;/h8-11,25H,12-13H2,1-7H3,(H2,21,22,23);1H
InChIKeyBNBOFFSOXCXFPR-UHFFFAOYSA-N
MW548.50 g/mol
LogP2.60
Rot. Bonds6

About 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111950904) has the molecular formula C20H33IN6O2S and a molecular weight of 548.50 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111950904
Molecular FormulaC20H33IN6O2S
Molecular Weight548.50 g/mol
Exact Mass548.14
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)NC(C)(C)C)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C20H32N6O2S.HI/c1-14-17(15(2)26(7)24-14)13-23-19(21-6)22-12-16-10-8-9-11-18(16)29(27,28)25-20(3,4)5;/h8-11,25H,12-13H2,1-7H3,(H2,21,22,23);1H
InChIKeyBNBOFFSOXCXFPR-UHFFFAOYSA-N
XLogP2.60
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952452
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266790
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111783617
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228356
2-methyl-1-(naphthalen-1-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952835
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245325
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950707
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111635774
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953114
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953157
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161384

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111950904) is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1S(=O)(=O)NC(C)(C)C)NCc1c(C)nn(C)c1C.I.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BNBOFFSOXCXFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2S.HI/c1-14-17(15(2)26(7)24-14)13-23-19(21-6)22-12-16-10-8-9-11-18(16)29(27,28)25-20(3,4)5;/h8-11,25H,12-13H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 548.50 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111950904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).