N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide

C22H13F6N3O4S — CID 90088474

IUPACN-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2cnn(S(=O)(=O)c3cccc(OC(F)F)c3)c2c1)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C22H13F6N3O4S/c23-17-6-2-5-16(22(26,27)28)19(17)20(32)30-13-8-7-12-11-29-31(18(12)9-13)36(33,34)15-4-1-3-14(10-15)35-21(24)25/h1-11,21H,(H,30,32)
InChIKeyLUNWWCKOZOPXEZ-UHFFFAOYSA-N
MW529.42 g/mol
LogP5.28
Rot. Bonds6

About N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide

N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide (PubChem CID 90088474) has the molecular formula C22H13F6N3O4S and a molecular weight of 529.42 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide
PubChem CID90088474
Molecular FormulaC22H13F6N3O4S
Molecular Weight529.42 g/mol
Exact Mass529.05
IUPAC NameN-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2cnn(S(=O)(=O)c3cccc(OC(F)F)c3)c2c1)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C22H13F6N3O4S/c23-17-6-2-5-16(22(26,27)28)19(17)20(32)30-13-8-7-12-11-29-31(18(12)9-13)36(33,34)15-4-1-3-14(10-15)35-21(24)25/h1-11,21H,(H,30,32)
InChIKeyLUNWWCKOZOPXEZ-UHFFFAOYSA-N
XLogP5.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide (CID 90088474) is N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide is O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc(OC(F)F)c3)c2c1)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The InChIKey is LUNWWCKOZOPXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N3O4S/c23-17-6-2-5-16(22(26,27)28)19(17)20(32)30-13-8-7-12-11-29-31(18(12)9-13)36(33,34)15-4-1-3-14(10-15)35-21(24)25/h1-11,21H,(H,30,32).
What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide has a molecular weight of 529.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxy)phenyl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 90088474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).