N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide

C23H29N3O6S — CID 90155108

IUPACN-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide
SMILESO=C([C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCCCC1
InChIInChI=1S/C23H29N3O6S/c27-21(17-24-33(31,32)22-11-9-20(10-12-22)26(29)30)16-19(15-18-7-3-1-4-8-18)23(28)25-13-5-2-6-14-25/h1,3-4,7-12,19,21,24,27H,2,5-6,13-17H2/t19-,21-/m0/s1
InChIKeyYEVRZSHLWHLVNF-FPOVZHCZSA-N
MW475.57 g/mol
LogP2.50
Rot. Bonds10

About N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide

N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide (PubChem CID 90155108) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide
PubChem CID90155108
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC NameN-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide
SMILESO=C([C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCCCC1
InChIInChI=1S/C23H29N3O6S/c27-21(17-24-33(31,32)22-11-9-20(10-12-22)26(29)30)16-19(15-18-7-3-1-4-8-18)23(28)25-13-5-2-6-14-25/h1,3-4,7-12,19,21,24,27H,2,5-6,13-17H2/t19-,21-/m0/s1
InChIKeyYEVRZSHLWHLVNF-FPOVZHCZSA-N
XLogP2.50
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide (CID 90155108) is N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide is O=C([C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCCCC1.
What is the InChIKey of N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide?
The InChIKey is YEVRZSHLWHLVNF-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H29N3O6S/c27-21(17-24-33(31,32)22-11-9-20(10-12-22)26(29)30)16-19(15-18-7-3-1-4-8-18)23(28)25-13-5-2-6-14-25/h1,3-4,7-12,19,21,24,27H,2,5-6,13-17H2/t19-,21-/m0/s1.
What are the key properties of N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide?
N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide has a molecular weight of 475.57 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-4-benzyl-2-hydroxy-5-oxo-5-piperidin-1-ylpentyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 90155108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).