2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine

C23H33N3O4S — CID 111298445

IUPAC2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C23H33N3O4S/c1-5-24-23(25-15-16-31(27,28)20-11-9-8-10-12-20)26-18(4)19-13-14-21(29-6-2)22(17-19)30-7-3/h8-14,17-18H,5-7,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyOTZQSXVNGPUCET-UHFFFAOYSA-N
MW447.60 g/mol
LogP3.57
Rot. Bonds11

About 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine

2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine (PubChem CID 111298445) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine
PubChem CID111298445
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C23H33N3O4S/c1-5-24-23(25-15-16-31(27,28)20-11-9-8-10-12-20)26-18(4)19-13-14-21(29-6-2)22(17-19)30-7-3/h8-14,17-18H,5-7,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyOTZQSXVNGPUCET-UHFFFAOYSA-N
XLogP3.57
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111297717
1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
CID 111298307
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514737
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111297881
3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111298171
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111297789
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204507
1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111298481
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111298300
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111297563
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402179
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111297520

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine (CID 111298445) is 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine is CCN/C(=N\CCS(=O)(=O)c1ccccc1)NC(C)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine?
The InChIKey is OTZQSXVNGPUCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-5-24-23(25-15-16-31(27,28)20-11-9-8-10-12-20)26-18(4)19-13-14-21(29-6-2)22(17-19)30-7-3/h8-14,17-18H,5-7,15-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine?
2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine has a molecular weight of 447.60 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111298445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).