2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine

C20H34N4O2S — CID 111325516

IUPAC2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H34N4O2S/c1-2-21-20(22-13-10-17-24-15-8-3-4-9-16-24)23-14-18-27(25,26)19-11-6-5-7-12-19/h5-7,11-12H,2-4,8-10,13-18H2,1H3,(H2,21,22,23)
InChIKeyKOGFISFJAHNPJZ-UHFFFAOYSA-N
MW394.59 g/mol
LogP2.28
Rot. Bonds9

About 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine

2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine (PubChem CID 111325516) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
PubChem CID111325516
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H34N4O2S/c1-2-21-20(22-13-10-17-24-15-8-3-4-9-16-24)23-14-18-27(25,26)19-11-6-5-7-12-19/h5-7,11-12H,2-4,8-10,13-18H2,1H3,(H2,21,22,23)
InChIKeyKOGFISFJAHNPJZ-UHFFFAOYSA-N
XLogP2.28
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187414
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111325160
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine
CID 111785001
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 111415415
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111324983
1-ethyl-3-(2-ethylsulfonylethyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417330
N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111613024
1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111415167

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine (CID 111325516) is 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine is CCN/C(=N\CCCN1CCCCCC1)NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine?
The InChIKey is KOGFISFJAHNPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-2-21-20(22-13-10-17-24-15-8-3-4-9-16-24)23-14-18-27(25,26)19-11-6-5-7-12-19/h5-7,11-12H,2-4,8-10,13-18H2,1H3,(H2,21,22,23).
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine?
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine has a molecular weight of 394.59 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111325516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).