4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid

C18H21NO6S — CID 4143684

IUPAC4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid
SMILESCCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1OC
InChIInChI=1S/C18H21NO6S/c1-3-25-16-10-4-13(12-17(16)24-2)5-11-18(20)19-14-6-8-15(9-7-14)26(21,22)23/h4,6-10,12H,3,5,11H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeyXRHPLKOMUASBRW-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.91
Rot. Bonds8

About 4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid

4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid (PubChem CID 4143684) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid
PubChem CID4143684
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid
SMILESCCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1OC
InChIInChI=1S/C18H21NO6S/c1-3-25-16-10-4-13(12-17(16)24-2)5-11-18(20)19-14-6-8-15(9-7-14)26(21,22)23/h4,6-10,12H,3,5,11H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeyXRHPLKOMUASBRW-UHFFFAOYSA-N
XLogP2.91
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)-N-(4-iodophenyl)propanamide
CID 19221776
3-(3,4-dimethoxyphenyl)-N-(4-ethylsulfonylphenyl)propanamide
CID 42021780
N-[4-(dimethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221846
3-(4-ethoxy-3-methoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]propanamide
CID 108730938
3-(4-ethoxy-3-methoxyphenyl)-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 108933802
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-diethoxyphenyl)propanamide
CID 43885129
3-(4-ethoxy-3-methoxyphenyl)-N-ethylpropanamide
CID 58655084
4-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)butanamide
CID 110422258
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 19220649
tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920582
3-(3-amino-4-methoxyphenyl)-N-(4-ethoxyphenyl)propanamide
CID 39456651
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid?
The IUPAC name of 4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid (CID 4143684) is 4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid is CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid?
The InChIKey is XRHPLKOMUASBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-3-25-16-10-4-13(12-17(16)24-2)5-11-18(20)19-14-6-8-15(9-7-14)26(21,22)23/h4,6-10,12H,3,5,11H2,1-2H3,(H,19,20)(H,21,22,23).
What are the key properties of 4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid?
4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid has a molecular weight of 379.43 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]benzenesulfonic acid is sourced from PubChem (CID 4143684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).