2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate

C20H22ClN3O5S — CID 2093658

IUPAC2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(NCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccncc1
InChIInChI=1S/C20H22ClN3O5S/c21-17-5-4-16(14-18(17)30(27,28)24-11-2-1-3-12-24)20(26)29-13-10-23-19(25)15-6-8-22-9-7-15/h4-9,14H,1-3,10-13H2,(H,23,25)
InChIKeyIMSZSVHHIQOYLE-UHFFFAOYSA-N
MW451.93 g/mol
LogP2.50
Rot. Bonds7

About 2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate

2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2093658) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is 2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2093658
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(NCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccncc1
InChIInChI=1S/C20H22ClN3O5S/c21-17-5-4-16(14-18(17)30(27,28)24-11-2-1-3-12-24)20(26)29-13-10-23-19(25)15-6-8-22-9-7-15/h4-9,14H,1-3,10-13H2,(H,23,25)
InChIKeyIMSZSVHHIQOYLE-UHFFFAOYSA-N
XLogP2.50
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.50
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-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 2093658) is 2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate is O=C(NCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccncc1.
What is the InChIKey of 2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is IMSZSVHHIQOYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c21-17-5-4-16(14-18(17)30(27,28)24-11-2-1-3-12-24)20(26)29-13-10-23-19(25)15-6-8-22-9-7-15/h4-9,14H,1-3,10-13H2,(H,23,25).
What are the key properties of 2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 451.93 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2093658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).