1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine

C18H27N5O2S — CID 111955317

IUPAC1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H27N5O2S/c1-3-19-18(21-14-17-10-12-22-23(17)2)20-11-7-13-26(24,25)15-16-8-5-4-6-9-16/h4-6,8-10,12H,3,7,11,13-15H2,1-2H3,(H2,19,20,21)
InChIKeySFGZRVHGCYIPGC-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.48
Rot. Bonds9

About 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine

1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111955317) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111955317
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H27N5O2S/c1-3-19-18(21-14-17-10-12-22-23(17)2)20-11-7-13-26(24,25)15-16-8-5-4-6-9-16/h4-6,8-10,12H,3,7,11,13-15H2,1-2H3,(H2,19,20,21)
InChIKeySFGZRVHGCYIPGC-UHFFFAOYSA-N
XLogP1.48
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258790
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956430
1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
CID 111174000
1-(3,3-diphenylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111233679
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899728
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216843
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181468
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955892
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111847299
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111341630

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111955317) is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is SFGZRVHGCYIPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-3-19-18(21-14-17-10-12-22-23(17)2)20-11-7-13-26(24,25)15-16-8-5-4-6-9-16/h4-6,8-10,12H,3,7,11,13-15H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 377.51 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111955317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).