(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide

C23H30N4O6S — CID 118334859

IUPAC(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide
SMILESO=C(NN1CCCCC1)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H30N4O6S/c28-21(17-24-34(32,33)22-11-9-20(10-12-22)27(30)31)16-19(15-18-7-3-1-4-8-18)23(29)25-26-13-5-2-6-14-26/h1,3-4,7-12,19,21,24,28H,2,5-6,13-17H2,(H,25,29)/t19-,21-/m0/s1
InChIKeyIERDGVXEBPANNQ-FPOVZHCZSA-N
MW490.58 g/mol
LogP2.00
Rot. Bonds11

About (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide

(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide (PubChem CID 118334859) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide.

Molecular Properties

Compound Name(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide
PubChem CID118334859
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Name(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide
SMILESO=C(NN1CCCCC1)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H30N4O6S/c28-21(17-24-34(32,33)22-11-9-20(10-12-22)27(30)31)16-19(15-18-7-3-1-4-8-18)23(29)25-26-13-5-2-6-14-26/h1,3-4,7-12,19,21,24,28H,2,5-6,13-17H2,(H,25,29)/t19-,21-/m0/s1
InChIKeyIERDGVXEBPANNQ-FPOVZHCZSA-N
XLogP2.00
TPSA141.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide?
The IUPAC name of (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide (CID 118334859) is (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide.
What is the SMILES notation for (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide?
The canonical SMILES for (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide is O=C(NN1CCCCC1)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide?
The InChIKey is IERDGVXEBPANNQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H30N4O6S/c28-21(17-24-34(32,33)22-11-9-20(10-12-22)27(30)31)16-19(15-18-7-3-1-4-8-18)23(29)25-26-13-5-2-6-14-26/h1,3-4,7-12,19,21,24,28H,2,5-6,13-17H2,(H,25,29)/t19-,21-/m0/s1.
What are the key properties of (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide?
(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide has a molecular weight of 490.58 g/mol, XLogP of 2.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide is sourced from PubChem (CID 118334859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).