2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one

C27H32FN3O5S — CID 46203679

IUPAC2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4ccccc4F)CC3)C(=O)C2(C)C)c2c1OC(C)(C)C2
InChIInChI=1S/C27H32FN3O5S/c1-26(2)16-19-18(10-11-21(35-5)23(19)36-26)24-27(3,4)25(32)31(29-24)17-12-14-30(15-13-17)37(33,34)22-9-7-6-8-20(22)28/h6-11,17H,12-16H2,1-5H3
InChIKeyMYNNUOIVCRISGQ-UHFFFAOYSA-N
MW529.63 g/mol
LogP3.97
Rot. Bonds5

About 2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one

2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one (PubChem CID 46203679) has the molecular formula C27H32FN3O5S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one
PubChem CID46203679
Molecular FormulaC27H32FN3O5S
Molecular Weight529.63 g/mol
Exact Mass529.20
IUPAC Name2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4ccccc4F)CC3)C(=O)C2(C)C)c2c1OC(C)(C)C2
InChIInChI=1S/C27H32FN3O5S/c1-26(2)16-19-18(10-11-21(35-5)23(19)36-26)24-27(3,4)25(32)31(29-24)17-12-14-30(15-13-17)37(33,34)22-9-7-6-8-20(22)28/h6-11,17H,12-16H2,1-5H3
InChIKeyMYNNUOIVCRISGQ-UHFFFAOYSA-N
XLogP3.97
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one?
The IUPAC name of 2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one (CID 46203679) is 2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one.
What is the SMILES notation for 2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one?
The canonical SMILES for 2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one is COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4ccccc4F)CC3)C(=O)C2(C)C)c2c1OC(C)(C)C2.
What is the InChIKey of 2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one?
The InChIKey is MYNNUOIVCRISGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5S/c1-26(2)16-19-18(10-11-21(35-5)23(19)36-26)24-27(3,4)25(32)31(29-24)17-12-14-30(15-13-17)37(33,34)22-9-7-6-8-20(22)28/h6-11,17H,12-16H2,1-5H3.
What are the key properties of 2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one?
2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one has a molecular weight of 529.63 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethylpyrazol-3-one is sourced from PubChem (CID 46203679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).