5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid

C19H15NO6S — CID 169334807

IUPAC5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid
SMILESCC(=O)Nc1ccc(-c2ccc(-c3ccc(C=O)o3)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C19H15NO6S/c1-12(22)20-15-5-2-13(3-6-15)14-4-8-17(19(10-14)27(23,24)25)18-9-7-16(11-21)26-18/h2-11H,1H3,(H,20,22)(H,23,24,25)
InChIKeyZHIIYTDPEBSUHS-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.63
Rot. Bonds5

About 5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid

5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid (PubChem CID 169334807) has the molecular formula C19H15NO6S and a molecular weight of 385.40 g/mol. Its IUPAC name is 5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid
PubChem CID169334807
Molecular FormulaC19H15NO6S
Molecular Weight385.40 g/mol
Exact Mass385.06
IUPAC Name5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid
SMILESCC(=O)Nc1ccc(-c2ccc(-c3ccc(C=O)o3)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C19H15NO6S/c1-12(22)20-15-5-2-13(3-6-15)14-4-8-17(19(10-14)27(23,24)25)18-9-7-16(11-21)26-18/h2-11H,1H3,(H,20,22)(H,23,24,25)
InChIKeyZHIIYTDPEBSUHS-UHFFFAOYSA-N
XLogP3.63
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-formylfuran-2-yl)-4-methoxybenzenesulfonic acid
CID 169334858
N-[4-(5-formylfuran-2-yl)-3-methylphenyl]propanamide
CID 169332595
N-[4-(3-formyl-4-hydroxyphenyl)phenyl]acetamide
CID 122358590
4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate
CID 50874017
N-[4-(5-formylfuran-2-yl)oxyphenyl]acetamide
CID 12610990
tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate
CID 169334093
5-(4-bromo-2-hydroxyphenyl)furan-2-carbaldehyde
CID 169331808
5-(5-formylfuran-2-yl)-N,N,2-trimethylbenzenesulfonamide
CID 169335264
3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid
CID 169334922
2-(dimethylamino)-N-[3-(5-formylfuran-2-yl)-4-methylphenyl]acetamide
CID 169332176
5-(2-fluoro-4-methylsulfonylphenyl)furan-2-carbaldehyde
CID 169332145
N-[4-(3-formyl-4-methoxyphenyl)phenyl]acetamide
CID 58902871

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid?
The IUPAC name of 5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid (CID 169334807) is 5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid.
What is the SMILES notation for 5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid?
The canonical SMILES for 5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid is CC(=O)Nc1ccc(-c2ccc(-c3ccc(C=O)o3)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid?
The InChIKey is ZHIIYTDPEBSUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6S/c1-12(22)20-15-5-2-13(3-6-15)14-4-8-17(19(10-14)27(23,24)25)18-9-7-16(11-21)26-18/h2-11H,1H3,(H,20,22)(H,23,24,25).
What are the key properties of 5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid?
5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid has a molecular weight of 385.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid is sourced from PubChem (CID 169334807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).