5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

C21H22ClFN2O4S — CID 170107957

IUPAC5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)OC(C(N)=O)c2ccc(Cl)cc23)c(F)c1
InChIInChI=1S/C21H22ClFN2O4S/c1-30(27,28)15-4-2-13(18(23)11-15)12-25-8-6-21(7-9-25)17-10-14(22)3-5-16(17)19(29-21)20(24)26/h2-5,10-11,19H,6-9,12H2,1H3,(H2,24,26)
InChIKeyXLAJXRDEQUPRQP-UHFFFAOYSA-N
MW452.94 g/mol
LogP2.93
Rot. Bonds4

About 5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (PubChem CID 170107957) has the molecular formula C21H22ClFN2O4S and a molecular weight of 452.94 g/mol. Its IUPAC name is 5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
PubChem CID170107957
Molecular FormulaC21H22ClFN2O4S
Molecular Weight452.94 g/mol
Exact Mass452.10
IUPAC Name5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)OC(C(N)=O)c2ccc(Cl)cc23)c(F)c1
InChIInChI=1S/C21H22ClFN2O4S/c1-30(27,28)15-4-2-13(18(23)11-15)12-25-8-6-21(7-9-25)17-10-14(22)3-5-16(17)19(29-21)20(24)26/h2-5,10-11,19H,6-9,12H2,1H3,(H2,24,26)
InChIKeyXLAJXRDEQUPRQP-UHFFFAOYSA-N
XLogP2.93
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The IUPAC name of 5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (CID 170107957) is 5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for 5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for 5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is CS(=O)(=O)c1ccc(CN2CCC3(CC2)OC(C(N)=O)c2ccc(Cl)cc23)c(F)c1.
What is the InChIKey of 5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The InChIKey is XLAJXRDEQUPRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O4S/c1-30(27,28)15-4-2-13(18(23)11-15)12-25-8-6-21(7-9-25)17-10-14(22)3-5-16(17)19(29-21)20(24)26/h2-5,10-11,19H,6-9,12H2,1H3,(H2,24,26).
What are the key properties of 5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide has a molecular weight of 452.94 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 170107957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).