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

C28H31F2NO9S — CID 18188641

IUPAC[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOCCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C28H31F2NO9S/c1-34-10-11-37-12-13-38-23-9-8-22-25(27(23)40-28(29)30)19-6-4-17(16-41(31,32)33)14-20(19)26(39-22)18-5-7-21(35-2)24(15-18)36-3/h4-9,14-15,26,28H,10-13,16H2,1-3H3,(H2,31,32,33)
InChIKeyMDOCEGWTQVJPBY-UHFFFAOYSA-N
MW595.62 g/mol
LogP4.28
Rot. Bonds14

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

[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188641) has the molecular formula C28H31F2NO9S and a molecular weight of 595.62 g/mol. Its IUPAC name is [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188641
Molecular FormulaC28H31F2NO9S
Molecular Weight595.62 g/mol
Exact Mass595.17
IUPAC Name[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOCCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C28H31F2NO9S/c1-34-10-11-37-12-13-38-23-9-8-22-25(27(23)40-28(29)30)19-6-4-17(16-41(31,32)33)14-20(19)26(39-22)18-5-7-21(35-2)24(15-18)36-3/h4-9,14-15,26,28H,10-13,16H2,1-3H3,(H2,31,32,33)
InChIKeyMDOCEGWTQVJPBY-UHFFFAOYSA-N
XLogP4.28
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188641) is [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide is COCCOCCOc1ccc2c(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-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is MDOCEGWTQVJPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO9S/c1-34-10-11-37-12-13-38-23-9-8-22-25(27(23)40-28(29)30)19-6-4-17(16-41(31,32)33)14-20(19)26(39-22)18-5-7-21(35-2)24(15-18)36-3/h4-9,14-15,26,28H,10-13,16H2,1-3H3,(H2,31,32,33).
What are the key properties of [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 595.62 g/mol, XLogP of 4.28, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).