3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid

C26H25F2NO6S — CID 18188986

IUPAC3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1)C(=O)O
InChIInChI=1S/C26H25F2NO6S/c1-26(2,24(30)31)13-15-5-3-6-17(11-15)23-19-12-16(14-36(29,32)33)9-10-18(19)22-20(34-23)7-4-8-21(22)35-25(27)28/h3-12,23,25H,13-14H2,1-2H3,(H,30,31)(H2,29,32,33)
InChIKeyJORZQBHUBDZDIA-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.88
Rot. Bonds8

About 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid

3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 18188986) has the molecular formula C26H25F2NO6S and a molecular weight of 517.55 g/mol. Its IUPAC name is 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID18188986
Molecular FormulaC26H25F2NO6S
Molecular Weight517.55 g/mol
Exact Mass517.14
IUPAC Name3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1)C(=O)O
InChIInChI=1S/C26H25F2NO6S/c1-26(2,24(30)31)13-15-5-3-6-17(11-15)23-19-12-16(14-36(29,32)33)9-10-18(19)22-20(34-23)7-4-8-21(22)35-25(27)28/h3-12,23,25H,13-14H2,1-2H3,(H,30,31)(H2,29,32,33)
InChIKeyJORZQBHUBDZDIA-UHFFFAOYSA-N
XLogP4.88
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoate
CID 18188760
[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188680
[1-(difluoromethoxy)-6-[3-(methylsulfanylmethoxy)phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18189059
3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid
CID 18188913
3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 18189284
3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid
CID 18189442
[1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18189041
[1-(difluoromethoxy)-3-fluoro-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188681
[1-(difluoromethoxy)-6-pyridin-2-yl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18504013
2-[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide
CID 70028336
ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate
CID 18503961
ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate
CID 18188935

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid (CID 18188986) is 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1)C(=O)O.
What is the InChIKey of 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is JORZQBHUBDZDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO6S/c1-26(2,24(30)31)13-15-5-3-6-17(11-15)23-19-12-16(14-36(29,32)33)9-10-18(19)22-20(34-23)7-4-8-21(22)35-25(27)28/h3-12,23,25H,13-14H2,1-2H3,(H,30,31)(H2,29,32,33).
What are the key properties of 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 517.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 18188986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).