[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone

C21H24N2O4S — CID 42624293

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1
InChIInChI=1S/C21H24N2O4S/c1-28(25,26)17-4-2-3-16(12-17)20(24)23-9-7-21(8-10-23)14-27-19-6-5-15(13-22)11-18(19)21/h2-6,11-12H,7-10,13-14,22H2,1H3
InChIKeyJSIHSKSSRGDYQN-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.12
Rot. Bonds3

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 42624293) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID42624293
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1
InChIInChI=1S/C21H24N2O4S/c1-28(25,26)17-4-2-3-16(12-17)20(24)23-9-7-21(8-10-23)14-27-19-6-5-15(13-22)11-18(19)21/h2-6,11-12H,7-10,13-14,22H2,1H3
InChIKeyJSIHSKSSRGDYQN-UHFFFAOYSA-N
XLogP2.12
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone (CID 42624293) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is JSIHSKSSRGDYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-28(25,26)17-4-2-3-16(12-17)20(24)23-9-7-21(8-10-23)14-27-19-6-5-15(13-22)11-18(19)21/h2-6,11-12H,7-10,13-14,22H2,1H3.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 400.50 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 42624293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).