2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide

C16H28IN5O2S — CID 111813439

IUPAC2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccccc1S(=O)(=O)N1CCN(C)CC1.I
InChIInChI=1S/C16H27N5O2S.HI/c1-3-8-18-16(17)19-13-14-6-4-5-7-15(14)24(22,23)21-11-9-20(2)10-12-21;/h4-7H,3,8-13H2,1-2H3,(H3,17,18,19);1H
InChIKeyBCRWPPIGVXFXSF-UHFFFAOYSA-N
MW481.40 g/mol
LogP1.05
Rot. Bonds6

About 2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide

2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide (PubChem CID 111813439) has the molecular formula C16H28IN5O2S and a molecular weight of 481.40 g/mol. Its IUPAC name is 2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide
PubChem CID111813439
Molecular FormulaC16H28IN5O2S
Molecular Weight481.40 g/mol
Exact Mass481.10
IUPAC Name2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccccc1S(=O)(=O)N1CCN(C)CC1.I
InChIInChI=1S/C16H27N5O2S.HI/c1-3-8-18-16(17)19-13-14-6-4-5-7-15(14)24(22,23)21-11-9-20(2)10-12-21;/h4-7H,3,8-13H2,1-2H3,(H3,17,18,19);1H
InChIKeyBCRWPPIGVXFXSF-UHFFFAOYSA-N
XLogP1.05
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111813422
1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111039807
1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111813424
1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111790426
2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111039833
2-[(2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912166
2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111066708
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 119116068
2-[(2-bromophenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912322
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111039747
1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111794465
3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 120504037

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide (CID 111813439) is 2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/Cc1ccccc1S(=O)(=O)N1CCN(C)CC1.I.
What is the InChIKey of 2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide?
The InChIKey is BCRWPPIGVXFXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S.HI/c1-3-8-18-16(17)19-13-14-6-4-5-7-15(14)24(22,23)21-11-9-20(2)10-12-21;/h4-7H,3,8-13H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide?
2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide has a molecular weight of 481.40 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide is sourced from PubChem (CID 111813439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).