1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine

C22H32N6O2S — CID 110950896

IUPAC1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)N1CCN(c2ccccn2)CC1)N(C)Cc1ccccc1
InChIInChI=1S/C22H32N6O2S/c1-3-23-22(26(2)19-20-9-5-4-6-10-20)25-13-18-31(29,30)28-16-14-27(15-17-28)21-11-7-8-12-24-21/h4-12H,3,13-19H2,1-2H3,(H,23,25)
InChIKeyRZBMNKDNEKVCBI-UHFFFAOYSA-N
MW444.61 g/mol
LogP1.63
Rot. Bonds8

About 1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine

1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine (PubChem CID 110950896) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine.

Molecular Properties

Compound Name1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
PubChem CID110950896
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC Name1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)N1CCN(c2ccccn2)CC1)N(C)Cc1ccccc1
InChIInChI=1S/C22H32N6O2S/c1-3-23-22(26(2)19-20-9-5-4-6-10-20)25-13-18-31(29,30)28-16-14-27(15-17-28)21-11-7-8-12-24-21/h4-12H,3,13-19H2,1-2H3,(H,23,25)
InChIKeyRZBMNKDNEKVCBI-UHFFFAOYSA-N
XLogP1.63
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110951101
1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 111135724
N-ethyl-3,5-dimethyl-N'-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111154228
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-benzyl-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110951878
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
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
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110950747
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
N-benzyl-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109256640
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307940

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine?
The IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine (CID 110950896) is 1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine.
What is the SMILES notation for 1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine?
The canonical SMILES for 1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine is CCN/C(=N\CCS(=O)(=O)N1CCN(c2ccccn2)CC1)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine?
The InChIKey is RZBMNKDNEKVCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S/c1-3-23-22(26(2)19-20-9-5-4-6-10-20)25-13-18-31(29,30)28-16-14-27(15-17-28)21-11-7-8-12-24-21/h4-12H,3,13-19H2,1-2H3,(H,23,25).
What are the key properties of 1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine?
1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine has a molecular weight of 444.61 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine is sourced from PubChem (CID 110950896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).