4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide

C22H17NO5S — CID 142639479

IUPAC4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)Cc3ccccc3O2)cc1
InChIInChI=1S/C22H17NO5S/c23-29(24,25)17-8-5-14(6-9-17)22-18(11-16-3-1-2-4-19(16)28-22)15-7-10-20-21(12-15)27-13-26-20/h1-10,12H,11,13H2,(H2,23,24,25)
InChIKeyDEURTHLSYUPIBF-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.57
Rot. Bonds3

About 4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide

4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide (PubChem CID 142639479) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide
PubChem CID142639479
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)Cc3ccccc3O2)cc1
InChIInChI=1S/C22H17NO5S/c23-29(24,25)17-8-5-14(6-9-17)22-18(11-16-3-1-2-4-19(16)28-22)15-7-10-20-21(12-15)27-13-26-20/h1-10,12H,11,13H2,(H2,23,24,25)
InChIKeyDEURTHLSYUPIBF-UHFFFAOYSA-N
XLogP3.57
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide
CID 152578975
4-[3-(4-methoxy-3-propylphenyl)-4H-chromen-2-yl]benzenesulfonamide
CID 142639580
2-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]phenol
CID 142639449
5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine
CID 70197413
4-[6-(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23451148
4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23451351
2-(1,3-benzodioxol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 110767399
7H-benzo[c]xanthene-5,6-dione
CID 143526903
3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one
CID 142656691
N-(1,3-benzodioxol-5-yl)-3-(4-sulfamoylphenyl)propanamide
CID 27648509
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24539703
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide (CID 142639479) is 4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)Cc3ccccc3O2)cc1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide?
The InChIKey is DEURTHLSYUPIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c23-29(24,25)17-8-5-14(6-9-17)22-18(11-16-3-1-2-4-19(16)28-22)15-7-10-20-21(12-15)27-13-26-20/h1-10,12H,11,13H2,(H2,23,24,25).
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide?
4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide has a molecular weight of 407.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)-4H-chromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 142639479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).