S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

C18H19NO6S2 — CID 11697190

IUPACS-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)CSC(C)=O)cc2)cc1OC
InChIInChI=1S/C18H19NO6S2/c1-12(20)26-11-16(21)13-4-6-14(7-5-13)19-27(22,23)15-8-9-17(24-2)18(10-15)25-3/h4-10,19H,11H2,1-3H3
InChIKeyFWKHGEZFKZDQBI-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.97
Rot. Bonds8

About S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11697190) has the molecular formula C18H19NO6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11697190
Molecular FormulaC18H19NO6S2
Molecular Weight409.49 g/mol
Exact Mass409.07
IUPAC NameS-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)CSC(C)=O)cc2)cc1OC
InChIInChI=1S/C18H19NO6S2/c1-12(20)26-11-16(21)13-4-6-14(7-5-13)19-27(22,23)15-8-9-17(24-2)18(10-15)25-3/h4-10,19H,11H2,1-3H3
InChIKeyFWKHGEZFKZDQBI-UHFFFAOYSA-N
XLogP2.97
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
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-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (CID 11697190) is S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)CSC(C)=O)cc2)cc1OC.
What is the InChIKey of S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is FWKHGEZFKZDQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S2/c1-12(20)26-11-16(21)13-4-6-14(7-5-13)19-27(22,23)15-8-9-17(24-2)18(10-15)25-3/h4-10,19H,11H2,1-3H3.
What are the key properties of S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 409.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11697190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).