About N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide (PubChem CID 5481871) has the molecular formula C29H33FN2O3S2
and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide |
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| PubChem CID | 5481871 |
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| Molecular Formula | C29H33FN2O3S2 |
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| Molecular Weight | 540.73 g/mol |
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| Exact Mass | 540.19 |
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| IUPAC Name | N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide |
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| SMILES | CN(C[C@@H](CCN1CCC2(CC1)CS(=O)c1ccccc12)c1ccc(F)cc1)S(=O)(=O)c1ccccc1 |
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| InChI | InChI=1S/C29H33FN2O3S2/c1-31(37(34,35)26-7-3-2-4-8-26)21-24(23-11-13-25(30)14-12-23)15-18-32-19-16-29(17-20-32)22-36(33)28-10-6-5-9-27(28)29/h2-14,24H,15-22H2,1H3/t24-,36?/m1/s1 |
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| InChIKey | HFVUXDLREYISIA-LHTANEHXSA-N |
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| XLogP | 4.78 |
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| TPSA | 57.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.73 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide (CID 5481871) is N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide is CN(C[C@@H](CCN1CCC2(CC1)CS(=O)c1ccccc12)c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is HFVUXDLREYISIA-LHTANEHXSA-N. The full InChI is InChI=1S/C29H33FN2O3S2/c1-31(37(34,35)26-7-3-2-4-8-26)21-24(23-11-13-25(30)14-12-23)15-18-32-19-16-29(17-20-32)22-36(33)28-10-6-5-9-27(28)29/h2-14,24H,15-22H2,1H3/t24-,36?/m1/s1.
What are the key properties of N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 540.73 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 5481871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).