S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate

C15H14N2O4S2 — CID 44571987

IUPACS-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2)nc1
InChIInChI=1S/C15H14N2O4S2/c1-11(18)22-10-14(19)12-7-8-15(16-9-12)17-23(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,16,17)
InChIKeyYRAAQFQJJDVFAG-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.34
Rot. Bonds6

About S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate

S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 44571987) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID44571987
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC NameS-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2)nc1
InChIInChI=1S/C15H14N2O4S2/c1-11(18)22-10-14(19)12-7-8-15(16-9-12)17-23(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,16,17)
InChIKeyYRAAQFQJJDVFAG-UHFFFAOYSA-N
XLogP2.34
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 44571987) is S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2)nc1.
What is the InChIKey of S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is YRAAQFQJJDVFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c1-11(18)22-10-14(19)12-7-8-15(16-9-12)17-23(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 350.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 44571987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).