3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid

C17H19NO5S — CID 3674305

IUPAC3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H19NO5S/c1-2-23-14-10-8-13(9-11-14)16(12-17(19)20)18-24(21,22)15-6-4-3-5-7-15/h3-11,16,18H,2,12H2,1H3,(H,19,20)
InChIKeyRMFZVRISNYWBNL-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.58
Rot. Bonds8

About 3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid

3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 3674305) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid
PubChem CID3674305
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H19NO5S/c1-2-23-14-10-8-13(9-11-14)16(12-17(19)20)18-24(21,22)15-6-4-3-5-7-15/h3-11,16,18H,2,12H2,1H3,(H,19,20)
InChIKeyRMFZVRISNYWBNL-UHFFFAOYSA-N
XLogP2.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 1266545
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493
3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 3788458
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propoxyphenyl)propanoic acid
CID 7044809
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
(3R)-3-(3,4-dimethoxyphenyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 9119766
3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3237642
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 1262069
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of 3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid (CID 3674305) is 3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is RMFZVRISNYWBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-2-23-14-10-8-13(9-11-14)16(12-17(19)20)18-24(21,22)15-6-4-3-5-7-15/h3-11,16,18H,2,12H2,1H3,(H,19,20).
What are the key properties of 3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid?
3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 349.41 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 3674305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).