4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide

C23H19NO3S2 — CID 142639581

IUPAC4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
SMILESCCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)sc3ccccc3c2=O)cc1
InChIInChI=1S/C23H19NO3S2/c1-2-15-7-9-16(10-8-15)21-22(25)19-5-3-4-6-20(19)28-23(21)17-11-13-18(14-12-17)29(24,26)27/h3-14H,2H2,1H3,(H2,24,26,27)
InChIKeyDAAFTAQXLOZBKT-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.81
Rot. Bonds4

About 4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide

4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide (PubChem CID 142639581) has the molecular formula C23H19NO3S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
PubChem CID142639581
Molecular FormulaC23H19NO3S2
Molecular Weight421.54 g/mol
Exact Mass421.08
IUPAC Name4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
SMILESCCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)sc3ccccc3c2=O)cc1
InChIInChI=1S/C23H19NO3S2/c1-2-15-7-9-16(10-8-15)21-22(25)19-5-3-4-6-20(19)28-23(21)17-11-13-18(14-12-17)29(24,26)27/h3-14H,2H2,1H3,(H2,24,26,27)
InChIKeyDAAFTAQXLOZBKT-UHFFFAOYSA-N
XLogP4.81
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide (CID 142639581) is 4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide is CCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)sc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide?
The InChIKey is DAAFTAQXLOZBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S2/c1-2-15-7-9-16(10-8-15)21-22(25)19-5-3-4-6-20(19)28-23(21)17-11-13-18(14-12-17)29(24,26)27/h3-14H,2H2,1H3,(H2,24,26,27).
What are the key properties of 4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide?
4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide has a molecular weight of 421.54 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 142639581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).