2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid

C26H37NO7S2 — CID 23498349

IUPAC2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid
SMILESCCCCCCCCCCCCC(OS(=O)(=O)c1ccccc1)(C(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C26H37NO7S2/c1-2-3-4-5-6-7-8-9-10-14-21-26(25(28)29,34-36(32,33)24-15-12-11-13-16-24)35(30,31)23-19-17-22(27)18-20-23/h11-13,15-20H,2-10,14,21,27H2,1H3,(H,28,29)
InChIKeyHNQMQCOZXKKTIB-UHFFFAOYSA-N
MW539.72 g/mol
LogP5.54
Rot. Bonds17

About 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid

2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid (PubChem CID 23498349) has the molecular formula C26H37NO7S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid
PubChem CID23498349
Molecular FormulaC26H37NO7S2
Molecular Weight539.72 g/mol
Exact Mass539.20
IUPAC Name2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid
SMILESCCCCCCCCCCCCC(OS(=O)(=O)c1ccccc1)(C(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C26H37NO7S2/c1-2-3-4-5-6-7-8-9-10-14-21-26(25(28)29,34-36(32,33)24-15-12-11-13-16-24)35(30,31)23-19-17-22(27)18-20-23/h11-13,15-20H,2-10,14,21,27H2,1H3,(H,28,29)
InChIKeyHNQMQCOZXKKTIB-UHFFFAOYSA-N
XLogP5.54
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid?
The IUPAC name of 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid (CID 23498349) is 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid.
What is the SMILES notation for 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid?
The canonical SMILES for 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid is CCCCCCCCCCCCC(OS(=O)(=O)c1ccccc1)(C(=O)O)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid?
The InChIKey is HNQMQCOZXKKTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO7S2/c1-2-3-4-5-6-7-8-9-10-14-21-26(25(28)29,34-36(32,33)24-15-12-11-13-16-24)35(30,31)23-19-17-22(27)18-20-23/h11-13,15-20H,2-10,14,21,27H2,1H3,(H,28,29).
What are the key properties of 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid?
2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid has a molecular weight of 539.72 g/mol, XLogP of 5.54, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid is sourced from PubChem (CID 23498349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).