2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine

C19H33N3O3S — CID 111400905

IUPAC2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCCOCC(C)C
InChIInChI=1S/C19H33N3O3S/c1-4-20-19(21-12-8-14-25-16-17(2)3)22-13-9-15-26(23,24)18-10-6-5-7-11-18/h5-7,10-11,17H,4,8-9,12-16H2,1-3H3,(H2,20,21,22)
InChIKeySDSCHCYQJBRTII-UHFFFAOYSA-N
MW383.56 g/mol
LogP2.47
Rot. Bonds12

About 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine

2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111400905) has the molecular formula C19H33N3O3S and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111400905
Molecular FormulaC19H33N3O3S
Molecular Weight383.56 g/mol
Exact Mass383.22
IUPAC Name2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCCOCC(C)C
InChIInChI=1S/C19H33N3O3S/c1-4-20-19(21-12-8-14-25-16-17(2)3)22-13-9-15-26(23,24)18-10-6-5-7-11-18/h5-7,10-11,17H,4,8-9,12-16H2,1-3H3,(H2,20,21,22)
InChIKeySDSCHCYQJBRTII-UHFFFAOYSA-N
XLogP2.47
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 52.47
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-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide
CID 111397160
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403278
2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111882450
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136921756
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine
CID 109417712
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342448
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349410
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111360555

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111400905) is 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine is CCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCCOCC(C)C.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is SDSCHCYQJBRTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3S/c1-4-20-19(21-12-8-14-25-16-17(2)3)22-13-9-15-26(23,24)18-10-6-5-7-11-18/h5-7,10-11,17H,4,8-9,12-16H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine?
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 383.56 g/mol, XLogP of 2.47, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111400905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).