1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one

C27H35NO4S — CID 121142477

IUPAC1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(C(C)C)c1
InChIInChI=1S/C27H35NO4S/c1-17(2)20-14-22(18(3)4)25(23(15-20)19(5)6)33(30,31)28-13-9-12-27(16-28)24-11-8-7-10-21(24)26(29)32-27/h7-8,10-11,14-15,17-19H,9,12-13,16H2,1-6H3
InChIKeyKMFWHUACCSXYKW-UHFFFAOYSA-N
MW469.65 g/mol
LogP5.91
Rot. Bonds5

About 1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one

1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 121142477) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is 1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID121142477
Molecular FormulaC27H35NO4S
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Name1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(C(C)C)c1
InChIInChI=1S/C27H35NO4S/c1-17(2)20-14-22(18(3)4)25(23(15-20)19(5)6)33(30,31)28-13-9-12-27(16-28)24-11-8-7-10-21(24)26(29)32-27/h7-8,10-11,14-15,17-19H,9,12-13,16H2,1-6H3
InChIKeyKMFWHUACCSXYKW-UHFFFAOYSA-N
XLogP5.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of 1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one (CID 121142477) is 1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for 1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for 1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(C(C)C)c1.
What is the InChIKey of 1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is KMFWHUACCSXYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4S/c1-17(2)20-14-22(18(3)4)25(23(15-20)19(5)6)33(30,31)28-13-9-12-27(16-28)24-11-8-7-10-21(24)26(29)32-27/h7-8,10-11,14-15,17-19H,9,12-13,16H2,1-6H3.
What are the key properties of 1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one?
1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 469.65 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 121142477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).