1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

C20H31N5O2S — CID 111278473

IUPAC1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H31N5O2S/c1-4-21-20(22-12-8-14-25-18(3)16-17(2)24-25)23-13-9-15-28(26,27)19-10-6-5-7-11-19/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3,(H2,21,22,23)
InChIKeyCCXQLNYMRISAOI-UHFFFAOYSA-N
MW405.57 g/mol
LogP2.31
Rot. Bonds10

About 1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (PubChem CID 111278473) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
PubChem CID111278473
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC Name1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H31N5O2S/c1-4-21-20(22-12-8-14-25-18(3)16-17(2)24-25)23-13-9-15-28(26,27)19-10-6-5-7-11-19/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3,(H2,21,22,23)
InChIKeyCCXQLNYMRISAOI-UHFFFAOYSA-N
XLogP2.31
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 52.31
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

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200165
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111278571
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134993
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[3-(N-methylanilino)propyl]guanidine
CID 111278119
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111279484
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111280090
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111280831
1-[7-(dimethylamino)heptyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280751
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351918
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111278449
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111278139
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111279492

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (CID 111278473) is 1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is CCN/C(=N\CCCn1nc(C)cc1C)NCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The InChIKey is CCXQLNYMRISAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-4-21-20(22-12-8-14-25-18(3)16-17(2)24-25)23-13-9-15-28(26,27)19-10-6-5-7-11-19/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine has a molecular weight of 405.57 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is sourced from PubChem (CID 111278473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).