2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine

C14H19N3O2S — CID 136921983

IUPAC2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCS(=O)(=O)c1ccccc1)NCC
InChIInChI=1S/C14H19N3O2S/c1-3-10-16-14(15-4-2)17-11-12-20(18,19)13-8-6-5-7-9-13/h1,5-9H,4,10-12H2,2H3,(H2,15,16,17)
InChIKeyWLVZAJVBPSSEOE-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.65
Rot. Bonds6

About 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine

2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine (PubChem CID 136921983) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
PubChem CID136921983
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCS(=O)(=O)c1ccccc1)NCC
InChIInChI=1S/C14H19N3O2S/c1-3-10-16-14(15-4-2)17-11-12-20(18,19)13-8-6-5-7-9-13/h1,5-9H,4,10-12H2,2H3,(H2,15,16,17)
InChIKeyWLVZAJVBPSSEOE-UHFFFAOYSA-N
XLogP0.65
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136921756
N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928242
2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine
CID 111117605
2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide
CID 111117604
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204507
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530706
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921997
N'-[2-(benzenesulfonyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956071
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine (CID 136921983) is 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine is C#CCN/C(=N/CCS(=O)(=O)c1ccccc1)NCC.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine?
The InChIKey is WLVZAJVBPSSEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-10-16-14(15-4-2)17-11-12-20(18,19)13-8-6-5-7-9-13/h1,5-9H,4,10-12H2,2H3,(H2,15,16,17).
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine?
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine has a molecular weight of 293.39 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 136921983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).