4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide

C22H18N2O4S — CID 142639313

IUPAC4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide
SMILESCNc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-24-16-10-6-14(7-11-16)20-21(25)18-4-2-3-5-19(18)28-22(20)15-8-12-17(13-9-15)29(23,26)27/h2-13,24H,1H3,(H2,23,26,27)
InChIKeyHQHPIAFXENVTPH-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.82
Rot. Bonds4

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

4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide (PubChem CID 142639313) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide
PubChem CID142639313
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide
SMILESCNc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-24-16-10-6-14(7-11-16)20-21(25)18-4-2-3-5-19(18)28-22(20)15-8-12-17(13-9-15)29(23,26)27/h2-13,24H,1H3,(H2,23,26,27)
InChIKeyHQHPIAFXENVTPH-UHFFFAOYSA-N
XLogP3.82
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide (CID 142639313) is 4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide is CNc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide?
The InChIKey is HQHPIAFXENVTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-24-16-10-6-14(7-11-16)20-21(25)18-4-2-3-5-19(18)28-22(20)15-8-12-17(13-9-15)29(23,26)27/h2-13,24H,1H3,(H2,23,26,27).
What are the key properties of 4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide?
4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide has a molecular weight of 406.46 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(methylamino)phenyl]-4-oxochromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 142639313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).