2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid

C16H23NO5S — CID 71751546

IUPAC2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid
SMILESCCOCCN(C(=O)CS(=O)(=O)O)C(=C(C)C)c1ccccc1
InChIInChI=1S/C16H23NO5S/c1-4-22-11-10-17(15(18)12-23(19,20)21)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3,(H,19,20,21)
InChIKeyGYARHYFRNLPDTJ-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.19
Rot. Bonds8

About 2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid

2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid (PubChem CID 71751546) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid
PubChem CID71751546
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid
SMILESCCOCCN(C(=O)CS(=O)(=O)O)C(=C(C)C)c1ccccc1
InChIInChI=1S/C16H23NO5S/c1-4-22-11-10-17(15(18)12-23(19,20)21)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3,(H,19,20,21)
InChIKeyGYARHYFRNLPDTJ-UHFFFAOYSA-N
XLogP2.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide;2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide
CID 122590274
N-(2-ethoxyethyl)-N-ethylbenzamide
CID 63718241
N-(2-ethoxyethyl)-N-methylbenzamide
CID 81074695
2-chloro-N-[1-(4-chlorophenyl)-2-methylprop-1-enyl]-N-(2-methoxyethyl)acetamide
CID 15137839
2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propan-2-yloxymethyl)acetamide
CID 15156071
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide
CID 15156083
2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-prop-2-enylacetamide
CID 14326547
3-[2-ethoxyethyl(ethyl)carbamoyl]benzenesulfonyl chloride
CID 63691803
1-(3-chlorophenyl)-3-[2-ethoxyethyl(methyl)amino]propan-1-one
CID 81073777
ethoxyethane benzoate
CID 22178435
3-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 102822991

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid (CID 71751546) is 2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid is CCOCCN(C(=O)CS(=O)(=O)O)C(=C(C)C)c1ccccc1.
What is the InChIKey of 2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid?
The InChIKey is GYARHYFRNLPDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-4-22-11-10-17(15(18)12-23(19,20)21)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3,(H,19,20,21).
What are the key properties of 2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid?
2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid has a molecular weight of 341.43 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 71751546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).