2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide

C22H31IN4O2S — CID 111852839

IUPAC2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C22H30N4O2S.HI/c1-23-21(25-16-18-9-8-12-20(15-18)29(27,28)24-2)26-17-22(13-6-7-14-22)19-10-4-3-5-11-19;/h3-5,8-12,15,24H,6-7,13-14,16-17H2,1-2H3,(H2,23,25,26);1H
InChIKeyJKHPYVKFIOMBQL-UHFFFAOYSA-N
MW542.49 g/mol
LogP3.39
Rot. Bonds7

About 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide

2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111852839) has the molecular formula C22H31IN4O2S and a molecular weight of 542.49 g/mol. Its IUPAC name is 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111852839
Molecular FormulaC22H31IN4O2S
Molecular Weight542.49 g/mol
Exact Mass542.12
IUPAC Name2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C22H30N4O2S.HI/c1-23-21(25-16-18-9-8-12-20(15-18)29(27,28)24-2)26-17-22(13-6-7-14-22)19-10-4-3-5-11-19;/h3-5,8-12,15,24H,6-7,13-14,16-17H2,1-2H3,(H2,23,25,26);1H
InChIKeyJKHPYVKFIOMBQL-UHFFFAOYSA-N
XLogP3.39
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 53.39
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

2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855343
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109469665
N-methyl-3-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111852772
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855201
N-methyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111852715
N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111854808
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111856721
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856949
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111609761
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172500
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (CID 111852839) is 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCC1(c2ccccc2)CCCC1.I.
What is the InChIKey of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is JKHPYVKFIOMBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S.HI/c1-23-21(25-16-18-9-8-12-20(15-18)29(27,28)24-2)26-17-22(13-6-7-14-22)19-10-4-3-5-11-19;/h3-5,8-12,15,24H,6-7,13-14,16-17H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 542.49 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111852839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).