[1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide

C21H23F2NO5S — CID 18188552

IUPAC[1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(CCCCCC=O)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C21H23F2NO5S/c22-21(23)29-19-8-5-7-18-20(19)15-10-9-14(13-30(24,26)27)12-16(15)17(28-18)6-3-1-2-4-11-25/h5,7-12,17,21H,1-4,6,13H2,(H2,24,26,27)
InChIKeyZOMAOCAOONTLRZ-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.33
Rot. Bonds10

About [1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide

[1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188552) has the molecular formula C21H23F2NO5S and a molecular weight of 439.48 g/mol. Its IUPAC name is [1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188552
Molecular FormulaC21H23F2NO5S
Molecular Weight439.48 g/mol
Exact Mass439.13
IUPAC Name[1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(CCCCCC=O)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C21H23F2NO5S/c22-21(23)29-19-8-5-7-18-20(19)15-10-9-14(13-30(24,26)27)12-16(15)17(28-18)6-3-1-2-4-11-25/h5,7-12,17,21H,1-4,6,13H2,(H2,24,26,27)
InChIKeyZOMAOCAOONTLRZ-UHFFFAOYSA-N
XLogP4.33
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188552) is [1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is NS(=O)(=O)Cc1ccc2c(c1)C(CCCCCC=O)Oc1cccc(OC(F)F)c1-2.
What is the InChIKey of [1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is ZOMAOCAOONTLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO5S/c22-21(23)29-19-8-5-7-18-20(19)15-10-9-14(13-30(24,26)27)12-16(15)17(28-18)6-3-1-2-4-11-25/h5,7-12,17,21H,1-4,6,13H2,(H2,24,26,27).
What are the key properties of [1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 439.48 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethoxy)-6-(6-oxohexyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).