2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate

C21H24N2O6S — CID 127021000

IUPAC2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate
SMILESO=C(OCCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1)c1cccnc1
InChIInChI=1S/C21H24N2O6S/c24-20(18-9-6-11-22-15-18)28-13-14-29-21(25)19-10-4-5-12-23(19)30(26,27)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2/t19-/m0/s1
InChIKeyKUWLHSSIHRTCQU-IBGZPJMESA-N
MW432.50 g/mol
LogP2.17
Rot. Bonds8

About 2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate

2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate (PubChem CID 127021000) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate
PubChem CID127021000
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate
SMILESO=C(OCCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1)c1cccnc1
InChIInChI=1S/C21H24N2O6S/c24-20(18-9-6-11-22-15-18)28-13-14-29-21(25)19-10-4-5-12-23(19)30(26,27)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2/t19-/m0/s1
InChIKeyKUWLHSSIHRTCQU-IBGZPJMESA-N
XLogP2.17
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate?
The IUPAC name of 2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate (CID 127021000) is 2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate?
The canonical SMILES for 2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate is O=C(OCCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1)c1cccnc1.
What is the InChIKey of 2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate?
The InChIKey is KUWLHSSIHRTCQU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O6S/c24-20(18-9-6-11-22-15-18)28-13-14-29-21(25)19-10-4-5-12-23(19)30(26,27)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate?
2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-benzylsulfonylpiperidine-2-carbonyl]oxyethyl pyridine-3-carboxylate is sourced from PubChem (CID 127021000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).