2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate

C21H25N3O5S — CID 134135285

IUPAC2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate
SMILESO=C(NCCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1)c1cccnc1
InChIInChI=1S/C21H25N3O5S/c25-20(18-9-6-11-22-15-18)23-12-14-29-21(26)19-10-4-5-13-24(19)30(27,28)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2,(H,23,25)/t19-/m0/s1
InChIKeyYBYJEZJXJIOQAP-IBGZPJMESA-N
MW431.51 g/mol
LogP1.74
Rot. Bonds8

About 2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate

2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate (PubChem CID 134135285) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate
PubChem CID134135285
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate
SMILESO=C(NCCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1)c1cccnc1
InChIInChI=1S/C21H25N3O5S/c25-20(18-9-6-11-22-15-18)23-12-14-29-21(26)19-10-4-5-13-24(19)30(27,28)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2,(H,23,25)/t19-/m0/s1
InChIKeyYBYJEZJXJIOQAP-IBGZPJMESA-N
XLogP1.74
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate?
The IUPAC name of 2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate (CID 134135285) is 2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate.
What is the SMILES notation for 2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate?
The canonical SMILES for 2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate is O=C(NCCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1)c1cccnc1.
What is the InChIKey of 2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate?
The InChIKey is YBYJEZJXJIOQAP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O5S/c25-20(18-9-6-11-22-15-18)23-12-14-29-21(26)19-10-4-5-13-24(19)30(27,28)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2,(H,23,25)/t19-/m0/s1.
What are the key properties of 2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate?
2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonylamino)ethyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 134135285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).