2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide

C24H19F5N2O5S — CID 175481703

IUPAC2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide
SMILESCOc1cc(C2COCc3c(F)cccc32)c(C(=O)Nc2cccc(S(N)(=O)=O)c2)c(F)c1C(F)(F)F
InChIInChI=1S/C24H19F5N2O5S/c1-35-19-9-15(16-10-36-11-17-14(16)6-3-7-18(17)25)20(22(26)21(19)24(27,28)29)23(32)31-12-4-2-5-13(8-12)37(30,33)34/h2-9,16H,10-11H2,1H3,(H,31,32)(H2,30,33,34)
InChIKeyPXSRCQBRTXSDMD-UHFFFAOYSA-N
MW542.48 g/mol
LogP4.55
Rot. Bonds5

About 2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide

2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide (PubChem CID 175481703) has the molecular formula C24H19F5N2O5S and a molecular weight of 542.48 g/mol. Its IUPAC name is 2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide
PubChem CID175481703
Molecular FormulaC24H19F5N2O5S
Molecular Weight542.48 g/mol
Exact Mass542.09
IUPAC Name2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide
SMILESCOc1cc(C2COCc3c(F)cccc32)c(C(=O)Nc2cccc(S(N)(=O)=O)c2)c(F)c1C(F)(F)F
InChIInChI=1S/C24H19F5N2O5S/c1-35-19-9-15(16-10-36-11-17-14(16)6-3-7-18(17)25)20(22(26)21(19)24(27,28)29)23(32)31-12-4-2-5-13(8-12)37(30,33)34/h2-9,16H,10-11H2,1H3,(H,31,32)(H2,30,33,34)
InChIKeyPXSRCQBRTXSDMD-UHFFFAOYSA-N
XLogP4.55
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide (CID 175481703) is 2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide is COc1cc(C2COCc3c(F)cccc32)c(C(=O)Nc2cccc(S(N)(=O)=O)c2)c(F)c1C(F)(F)F.
What is the InChIKey of 2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide?
The InChIKey is PXSRCQBRTXSDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N2O5S/c1-35-19-9-15(16-10-36-11-17-14(16)6-3-7-18(17)25)20(22(26)21(19)24(27,28)29)23(32)31-12-4-2-5-13(8-12)37(30,33)34/h2-9,16H,10-11H2,1H3,(H,31,32)(H2,30,33,34).
What are the key properties of 2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide?
2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide has a molecular weight of 542.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-4-methoxy-N-(3-sulfamoylphenyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 175481703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).