S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate

C19H21NO6S2 — CID 59779098

IUPACS-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
SMILESCOc1ccc(O)c(CCNS(=O)(=O)c2ccc(C(=O)CSC(C)=O)cc2)c1
InChIInChI=1S/C19H21NO6S2/c1-13(21)27-12-19(23)14-3-6-17(7-4-14)28(24,25)20-10-9-15-11-16(26-2)5-8-18(15)22/h3-8,11,20,22H,9-10,12H2,1-2H3
InChIKeyDQSVDFTUQIITSV-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.38
Rot. Bonds9

About S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 59779098) has the molecular formula C19H21NO6S2 and a molecular weight of 423.51 g/mol. Its IUPAC name is S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
PubChem CID59779098
Molecular FormulaC19H21NO6S2
Molecular Weight423.51 g/mol
Exact Mass423.08
IUPAC NameS-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
SMILESCOc1ccc(O)c(CCNS(=O)(=O)c2ccc(C(=O)CSC(C)=O)cc2)c1
InChIInChI=1S/C19H21NO6S2/c1-13(21)27-12-19(23)14-3-6-17(7-4-14)28(24,25)20-10-9-15-11-16(26-2)5-8-18(15)22/h3-8,11,20,22H,9-10,12H2,1-2H3
InChIKeyDQSVDFTUQIITSV-UHFFFAOYSA-N
XLogP2.38
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate (CID 59779098) is S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate is COc1ccc(O)c(CCNS(=O)(=O)c2ccc(C(=O)CSC(C)=O)cc2)c1.
What is the InChIKey of S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is DQSVDFTUQIITSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S2/c1-13(21)27-12-19(23)14-3-6-17(7-4-14)28(24,25)20-10-9-15-11-16(26-2)5-8-18(15)22/h3-8,11,20,22H,9-10,12H2,1-2H3.
What are the key properties of S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 423.51 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 59779098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).