2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide

C22H32IN5O2S — CID 111792156

IUPAC2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1.I
InChIInChI=1S/C22H31N5O2S.HI/c1-23-22(24-13-12-19-8-4-3-5-9-19)25-18-20-10-6-7-11-21(20)30(28,29)27-16-14-26(2)15-17-27;/h3-11H,12-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyHFOFZAXEVPIOIG-UHFFFAOYSA-N
MW557.50 g/mol
LogP2.15
Rot. Bonds7

About 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide

2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111792156) has the molecular formula C22H32IN5O2S and a molecular weight of 557.50 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111792156
Molecular FormulaC22H32IN5O2S
Molecular Weight557.50 g/mol
Exact Mass557.13
IUPAC Name2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1.I
InChIInChI=1S/C22H31N5O2S.HI/c1-23-22(24-13-12-19-8-4-3-5-9-19)25-18-20-10-6-7-11-21(20)30(28,29)27-16-14-26(2)15-17-27;/h3-11H,12-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyHFOFZAXEVPIOIG-UHFFFAOYSA-N
XLogP2.15
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.50
LogP ≤ 52.15
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-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111797600
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111796760
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111793196
1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110952470
1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111794419
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123792
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134770
1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111794465
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine
CID 111123793
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-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 111792156) is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccc1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1.I.
What is the InChIKey of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is HFOFZAXEVPIOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S.HI/c1-23-22(24-13-12-19-8-4-3-5-9-19)25-18-20-10-6-7-11-21(20)30(28,29)27-16-14-26(2)15-17-27;/h3-11H,12-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 557.50 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111792156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).