2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide

C22H18F3NO4S — CID 70028336

IUPAC2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide
SMILESNS(=O)(=O)CCc1ccc2c(c1)C(c1cccc(F)c1)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C22H18F3NO4S/c23-15-4-1-3-14(12-15)21-17-11-13(9-10-31(26,27)28)7-8-16(17)20-18(29-21)5-2-6-19(20)30-22(24)25/h1-8,11-12,21-22H,9-10H2,(H2,26,27,28)
InChIKeyKYSWURVHSILMMH-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.41
Rot. Bonds6

About 2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide

2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide (PubChem CID 70028336) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide
PubChem CID70028336
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide
SMILESNS(=O)(=O)CCc1ccc2c(c1)C(c1cccc(F)c1)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C22H18F3NO4S/c23-15-4-1-3-14(12-15)21-17-11-13(9-10-31(26,27)28)7-8-16(17)20-18(29-21)5-2-6-19(20)30-22(24)25/h1-8,11-12,21-22H,9-10H2,(H2,26,27,28)
InChIKeyKYSWURVHSILMMH-UHFFFAOYSA-N
XLogP4.41
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide?
The IUPAC name of 2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide (CID 70028336) is 2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide.
What is the SMILES notation for 2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide?
The canonical SMILES for 2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide is NS(=O)(=O)CCc1ccc2c(c1)C(c1cccc(F)c1)Oc1cccc(OC(F)F)c1-2.
What is the InChIKey of 2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide?
The InChIKey is KYSWURVHSILMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c23-15-4-1-3-14(12-15)21-17-11-13(9-10-31(26,27)28)7-8-16(17)20-18(29-21)5-2-6-19(20)30-22(24)25/h1-8,11-12,21-22H,9-10H2,(H2,26,27,28).
What are the key properties of 2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide?
2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide has a molecular weight of 449.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide is sourced from PubChem (CID 70028336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).