5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid

C23H22N2O5S2 — CID 155524663

IUPAC5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid
SMILESO=C(CCCSc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1)Nc1ccccc1
InChIInChI=1S/C23H22N2O5S2/c26-22(24-17-8-3-1-4-9-17)12-7-15-31-18-13-14-21(20(16-18)23(27)28)25-32(29,30)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,25H,7,12,15H2,(H,24,26)(H,27,28)
InChIKeyOVKDCNITGRMODP-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.70
Rot. Bonds10

About 5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid

5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid (PubChem CID 155524663) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is 5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid.

Molecular Properties

Compound Name5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid
PubChem CID155524663
Molecular FormulaC23H22N2O5S2
Molecular Weight470.57 g/mol
Exact Mass470.10
IUPAC Name5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid
SMILESO=C(CCCSc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1)Nc1ccccc1
InChIInChI=1S/C23H22N2O5S2/c26-22(24-17-8-3-1-4-9-17)12-7-15-31-18-13-14-21(20(16-18)23(27)28)25-32(29,30)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,25H,7,12,15H2,(H,24,26)(H,27,28)
InChIKeyOVKDCNITGRMODP-UHFFFAOYSA-N
XLogP4.70
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid?
The IUPAC name of 5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid (CID 155524663) is 5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid.
What is the SMILES notation for 5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid?
The canonical SMILES for 5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid is O=C(CCCSc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1)Nc1ccccc1.
What is the InChIKey of 5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid?
The InChIKey is OVKDCNITGRMODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c26-22(24-17-8-3-1-4-9-17)12-7-15-31-18-13-14-21(20(16-18)23(27)28)25-32(29,30)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,25H,7,12,15H2,(H,24,26)(H,27,28).
What are the key properties of 5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid?
5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid has a molecular weight of 470.57 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid is sourced from PubChem (CID 155524663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).