4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide

C22H17NO4S2 — CID 18324929

IUPAC4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
SMILESCSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C22H17NO4S2/c1-28-16-10-6-14(7-11-16)20-21(24)18-4-2-3-5-19(18)27-22(20)15-8-12-17(13-9-15)29(23,25)26/h2-13H,1H3,(H2,23,25,26)
InChIKeyQAOSMFAPWVWEKR-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.50
Rot. Bonds4

About 4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide

4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide (PubChem CID 18324929) has the molecular formula C22H17NO4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
PubChem CID18324929
Molecular FormulaC22H17NO4S2
Molecular Weight423.52 g/mol
Exact Mass423.06
IUPAC Name4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
SMILESCSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C22H17NO4S2/c1-28-16-10-6-14(7-11-16)20-21(24)18-4-2-3-5-19(18)27-22(20)15-8-12-17(13-9-15)29(23,25)26/h2-13H,1H3,(H2,23,25,26)
InChIKeyQAOSMFAPWVWEKR-UHFFFAOYSA-N
XLogP4.50
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide (CID 18324929) is 4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide is CSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide?
The InChIKey is QAOSMFAPWVWEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S2/c1-28-16-10-6-14(7-11-16)20-21(24)18-4-2-3-5-19(18)27-22(20)15-8-12-17(13-9-15)29(23,25)26/h2-13H,1H3,(H2,23,25,26).
What are the key properties of 4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide?
4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide has a molecular weight of 423.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 18324929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).