5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid

C22H20N2O5S2 — CID 122633937

IUPAC5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid
SMILESO=C(CCSc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1)Nc1ccccc1
InChIInChI=1S/C22H20N2O5S2/c25-21(23-16-7-3-1-4-8-16)13-14-30-17-11-12-20(19(15-17)22(26)27)24-31(28,29)18-9-5-2-6-10-18/h1-12,15,24H,13-14H2,(H,23,25)(H,26,27)
InChIKeyFNINLKAXXFOPIJ-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.31
Rot. Bonds9

About 5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid

5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid (PubChem CID 122633937) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid.

Molecular Properties

Compound Name5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid
PubChem CID122633937
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Name5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid
SMILESO=C(CCSc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1)Nc1ccccc1
InChIInChI=1S/C22H20N2O5S2/c25-21(23-16-7-3-1-4-8-16)13-14-30-17-11-12-20(19(15-17)22(26)27)24-31(28,29)18-9-5-2-6-10-18/h1-12,15,24H,13-14H2,(H,23,25)(H,26,27)
InChIKeyFNINLKAXXFOPIJ-UHFFFAOYSA-N
XLogP4.31
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid?
The IUPAC name of 5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid (CID 122633937) is 5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid.
What is the SMILES notation for 5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid?
The canonical SMILES for 5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid is O=C(CCSc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1)Nc1ccccc1.
What is the InChIKey of 5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid?
The InChIKey is FNINLKAXXFOPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c25-21(23-16-7-3-1-4-8-16)13-14-30-17-11-12-20(19(15-17)22(26)27)24-31(28,29)18-9-5-2-6-10-18/h1-12,15,24H,13-14H2,(H,23,25)(H,26,27).
What are the key properties of 5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid?
5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid has a molecular weight of 456.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid is sourced from PubChem (CID 122633937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).