[1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide

C26H25F2NO6S — CID 18189041

IUPAC[1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOC/C=C/COc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1
InChIInChI=1S/C26H25F2NO6S/c1-32-12-2-3-13-33-19-7-4-6-18(15-19)25-21-14-17(16-36(29,30)31)10-11-20(21)24-22(34-25)8-5-9-23(24)35-26(27)28/h2-11,14-15,25-26H,12-13,16H2,1H3,(H2,29,30,31)/b3-2+
InChIKeyPOGNQEAFMSVOSR-NSCUHMNNSA-N
MW517.55 g/mol
LogP4.81
Rot. Bonds10

About [1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide

[1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18189041) has the molecular formula C26H25F2NO6S and a molecular weight of 517.55 g/mol. Its IUPAC name is [1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18189041
Molecular FormulaC26H25F2NO6S
Molecular Weight517.55 g/mol
Exact Mass517.14
IUPAC Name[1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOC/C=C/COc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1
InChIInChI=1S/C26H25F2NO6S/c1-32-12-2-3-13-33-19-7-4-6-18(15-19)25-21-14-17(16-36(29,30)31)10-11-20(21)24-22(34-25)8-5-9-23(24)35-26(27)28/h2-11,14-15,25-26H,12-13,16H2,1H3,(H2,29,30,31)/b3-2+
InChIKeyPOGNQEAFMSVOSR-NSCUHMNNSA-N
XLogP4.81
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18189041) is [1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide is COC/C=C/COc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1.
What is the InChIKey of [1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is POGNQEAFMSVOSR-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H25F2NO6S/c1-32-12-2-3-13-33-19-7-4-6-18(15-19)25-21-14-17(16-36(29,30)31)10-11-20(21)24-22(34-25)8-5-9-23(24)35-26(27)28/h2-11,14-15,25-26H,12-13,16H2,1H3,(H2,29,30,31)/b3-2+.
What are the key properties of [1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 517.55 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18189041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).