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

C22H17NO4S — CID 18324999

IUPAC4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
SMILESCc1cccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc3c2=O)c1
InChIInChI=1S/C22H17NO4S/c1-14-5-4-6-16(13-14)20-21(24)18-7-2-3-8-19(18)27-22(20)15-9-11-17(12-10-15)28(23,25)26/h2-13H,1H3,(H2,23,25,26)
InChIKeyFQYQGYDPVRRJCX-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.08
Rot. Bonds3

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

4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide (PubChem CID 18324999) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
PubChem CID18324999
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
SMILESCc1cccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc3c2=O)c1
InChIInChI=1S/C22H17NO4S/c1-14-5-4-6-16(13-14)20-21(24)18-7-2-3-8-19(18)27-22(20)15-9-11-17(12-10-15)28(23,25)26/h2-13H,1H3,(H2,23,25,26)
InChIKeyFQYQGYDPVRRJCX-UHFFFAOYSA-N
XLogP4.08
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide (CID 18324999) is 4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide is Cc1cccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc3c2=O)c1.
What is the InChIKey of 4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide?
The InChIKey is FQYQGYDPVRRJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-14-5-4-6-16(13-14)20-21(24)18-7-2-3-8-19(18)27-22(20)15-9-11-17(12-10-15)28(23,25)26/h2-13H,1H3,(H2,23,25,26).
What are the key properties of 4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide?
4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 18324999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).