[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide

C26H25F2NO7S — CID 18189352

IUPAC[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESC=CCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C26H25F2NO7S/c1-4-11-34-21-10-9-20-23(25(21)36-26(27)28)17-7-5-15(14-37(29,30)31)12-18(17)24(35-20)16-6-8-19(32-2)22(13-16)33-3/h4-10,12-13,24,26H,1,11,14H2,2-3H3,(H2,29,30,31)
InChIKeyCSWWSDOOLIYASQ-UHFFFAOYSA-N
MW533.55 g/mol
LogP4.81
Rot. Bonds10

About [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide

[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18189352) has the molecular formula C26H25F2NO7S and a molecular weight of 533.55 g/mol. Its IUPAC name is [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18189352
Molecular FormulaC26H25F2NO7S
Molecular Weight533.55 g/mol
Exact Mass533.13
IUPAC Name[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESC=CCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C26H25F2NO7S/c1-4-11-34-21-10-9-20-23(25(21)36-26(27)28)17-7-5-15(14-37(29,30)31)12-18(17)24(35-20)16-6-8-19(32-2)22(13-16)33-3/h4-10,12-13,24,26H,1,11,14H2,2-3H3,(H2,29,30,31)
InChIKeyCSWWSDOOLIYASQ-UHFFFAOYSA-N
XLogP4.81
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18189352) is [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide is C=CCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1ccc(OC)c(OC)c1)O2.
What is the InChIKey of [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is CSWWSDOOLIYASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO7S/c1-4-11-34-21-10-9-20-23(25(21)36-26(27)28)17-7-5-15(14-37(29,30)31)12-18(17)24(35-20)16-6-8-19(32-2)22(13-16)33-3/h4-10,12-13,24,26H,1,11,14H2,2-3H3,(H2,29,30,31).
What are the key properties of [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 533.55 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-prop-2-enoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18189352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).