2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide

C21H31IN6O2S — CID 110948609

IUPAC2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H30N6O2S.HI/c1-18(19-8-4-3-5-9-19)25-21(22-2)24-12-17-30(28,29)27-15-13-26(14-16-27)20-10-6-7-11-23-20;/h3-11,18H,12-17H2,1-2H3,(H2,22,24,25);1H
InChIKeySSHZXUDERZQWDT-UHFFFAOYSA-N
MW558.49 g/mol
LogP2.08
Rot. Bonds7

About 2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide

2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide (PubChem CID 110948609) has the molecular formula C21H31IN6O2S and a molecular weight of 558.49 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
PubChem CID110948609
Molecular FormulaC21H31IN6O2S
Molecular Weight558.49 g/mol
Exact Mass558.13
IUPAC Name2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H30N6O2S.HI/c1-18(19-8-4-3-5-9-19)25-21(22-2)24-12-17-30(28,29)27-15-13-26(14-16-27)20-10-6-7-11-23-20;/h3-11,18H,12-17H2,1-2H3,(H2,22,24,25);1H
InChIKeySSHZXUDERZQWDT-UHFFFAOYSA-N
XLogP2.08
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.49
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 110990770
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 111636824
1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 111162119
2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 111256682
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 111937938
1-(4-propan-2-ylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
CID 43076724
1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 111135724
2-ethyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]butanamide
CID 42438782
N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42438737
3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]furan-2-carboxamide
CID 55692437
4-acetamido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
CID 47031694
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide (CID 110948609) is 2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)NC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?
The InChIKey is SSHZXUDERZQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S.HI/c1-18(19-8-4-3-5-9-19)25-21(22-2)24-12-17-30(28,29)27-15-13-26(14-16-27)20-10-6-7-11-23-20;/h3-11,18H,12-17H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?
2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide has a molecular weight of 558.49 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide is sourced from PubChem (CID 110948609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).