1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

C19H27N3O3S2 — CID 109420460

IUPAC1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H27N3O3S2/c1-3-20-18(22-15-19(2,23)17-11-7-13-26-17)21-12-8-14-27(24,25)16-9-5-4-6-10-16/h4-7,9-11,13,23H,3,8,12,14-15H2,1-2H3,(H2,20,21,22)
InChIKeyQSGYMWJNJTUONP-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.37
Rot. Bonds9

About 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 109420460) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID109420460
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H27N3O3S2/c1-3-20-18(22-15-19(2,23)17-11-7-13-26-17)21-12-8-14-27(24,25)16-9-5-4-6-10-16/h4-7,9-11,13,23H,3,8,12,14-15H2,1-2H3,(H2,20,21,22)
InChIKeyQSGYMWJNJTUONP-UHFFFAOYSA-N
XLogP2.37
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.37
H-Bond Donors ≤ 53
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

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 109419618
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 109420424
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257807
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420051
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420228
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419846
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 109420187
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 109419600
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
CID 109419542
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 109420460) is 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is QSGYMWJNJTUONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-3-20-18(22-15-19(2,23)17-11-7-13-26-17)21-12-8-14-27(24,25)16-9-5-4-6-10-16/h4-7,9-11,13,23H,3,8,12,14-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 409.58 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 109420460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).