4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide

C24H21NO3S2 — CID 142639383

IUPAC4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)CCCS4)Cc3ccccc3O2)cc1
InChIInChI=1S/C24H21NO3S2/c25-30(26,27)20-10-7-16(8-11-20)24-21(15-18-4-1-2-6-22(18)28-24)17-9-12-23-19(14-17)5-3-13-29-23/h1-2,4,6-12,14H,3,5,13,15H2,(H2,25,26,27)
InChIKeyYNKMSSXIRHEDGN-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.88
Rot. Bonds3

About 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide

4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide (PubChem CID 142639383) has the molecular formula C24H21NO3S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide
PubChem CID142639383
Molecular FormulaC24H21NO3S2
Molecular Weight435.57 g/mol
Exact Mass435.10
IUPAC Name4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)CCCS4)Cc3ccccc3O2)cc1
InChIInChI=1S/C24H21NO3S2/c25-30(26,27)20-10-7-16(8-11-20)24-21(15-18-4-1-2-6-22(18)28-24)17-9-12-23-19(14-17)5-3-13-29-23/h1-2,4,6-12,14H,3,5,13,15H2,(H2,25,26,27)
InChIKeyYNKMSSXIRHEDGN-UHFFFAOYSA-N
XLogP4.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide (CID 142639383) is 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)CCCS4)Cc3ccccc3O2)cc1.
What is the InChIKey of 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide?
The InChIKey is YNKMSSXIRHEDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S2/c25-30(26,27)20-10-7-16(8-11-20)24-21(15-18-4-1-2-6-22(18)28-24)17-9-12-23-19(14-17)5-3-13-29-23/h1-2,4,6-12,14H,3,5,13,15H2,(H2,25,26,27).
What are the key properties of 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide?
4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide has a molecular weight of 435.57 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 142639383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).