6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide

C23H21F4NO5S — CID 166595914

IUPAC6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(OCC(F)(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
InChIInChI=1S/C23H21F4NO5S/c1-12(2)14-5-6-18(32-11-23(25,26)27)21(9-14)34(30,31)28-22(29)20-10-16-17(24)7-15(13-3-4-13)8-19(16)33-20/h5-10,12-13H,3-4,11H2,1-2H3,(H,28,29)
InChIKeyRALLQFCQGQLLSM-UHFFFAOYSA-N
MW499.48 g/mol
LogP5.63
Rot. Bonds7

About 6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide

6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595914) has the molecular formula C23H21F4NO5S and a molecular weight of 499.48 g/mol. Its IUPAC name is 6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595914
Molecular FormulaC23H21F4NO5S
Molecular Weight499.48 g/mol
Exact Mass499.11
IUPAC Name6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(OCC(F)(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
InChIInChI=1S/C23H21F4NO5S/c1-12(2)14-5-6-18(32-11-23(25,26)27)21(9-14)34(30,31)28-22(29)20-10-16-17(24)7-15(13-3-4-13)8-19(16)33-20/h5-10,12-13H,3-4,11H2,1-2H3,(H,28,29)
InChIKeyRALLQFCQGQLLSM-UHFFFAOYSA-N
XLogP5.63
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide (CID 166595914) is 6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide is CC(C)c1ccc(OCC(F)(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1.
What is the InChIKey of 6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is RALLQFCQGQLLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO5S/c1-12(2)14-5-6-18(32-11-23(25,26)27)21(9-14)34(30,31)28-22(29)20-10-16-17(24)7-15(13-3-4-13)8-19(16)33-20/h5-10,12-13H,3-4,11H2,1-2H3,(H,28,29).
What are the key properties of 6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 499.48 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).