S-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate

C15H13FN2O4S2 — CID 58599341

IUPACS-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C15H13FN2O4S2/c1-10(19)23-9-15(20)14-7-6-13(8-17-14)24(21,22)18-12-4-2-11(16)3-5-12/h2-8,18H,9H2,1H3
InChIKeyBDTWCRWDQJGHPO-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.48
Rot. Bonds6

About S-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate

S-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 58599341) has the molecular formula C15H13FN2O4S2 and a molecular weight of 368.41 g/mol. Its IUPAC name is S-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID58599341
Molecular FormulaC15H13FN2O4S2
Molecular Weight368.41 g/mol
Exact Mass368.03
IUPAC NameS-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C15H13FN2O4S2/c1-10(19)23-9-15(20)14-7-6-13(8-17-14)24(21,22)18-12-4-2-11(16)3-5-12/h2-8,18H,9H2,1H3
InChIKeyBDTWCRWDQJGHPO-UHFFFAOYSA-N
XLogP2.48
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.48
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-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate (CID 58599341) is S-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cn1.
What is the InChIKey of S-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is BDTWCRWDQJGHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4S2/c1-10(19)23-9-15(20)14-7-6-13(8-17-14)24(21,22)18-12-4-2-11(16)3-5-12/h2-8,18H,9H2,1H3.
What are the key properties of S-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 368.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[5-[(4-fluorophenyl)sulfamoyl]-2-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58599341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).