2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide

C14H13Cl3N4O4S2 — CID 22028018

IUPAC2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESO=C1COCCN1CCc1nsc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C14H13Cl3N4O4S2/c15-8-5-9(16)13(10(17)6-8)27(23,24)20-14-18-11(19-26-14)1-2-21-3-4-25-7-12(21)22/h5-6H,1-4,7H2,(H,18,19,20)
InChIKeyYEOAJHNQZBJULG-UHFFFAOYSA-N
MW471.78 g/mol
LogP2.70
Rot. Bonds6

About 2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide

2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide (PubChem CID 22028018) has the molecular formula C14H13Cl3N4O4S2 and a molecular weight of 471.78 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
PubChem CID22028018
Molecular FormulaC14H13Cl3N4O4S2
Molecular Weight471.78 g/mol
Exact Mass469.94
IUPAC Name2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESO=C1COCCN1CCc1nsc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C14H13Cl3N4O4S2/c15-8-5-9(16)13(10(17)6-8)27(23,24)20-14-18-11(19-26-14)1-2-21-3-4-25-7-12(21)22/h5-6H,1-4,7H2,(H,18,19,20)
InChIKeyYEOAJHNQZBJULG-UHFFFAOYSA-N
XLogP2.70
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.78
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide (CID 22028018) is 2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide is O=C1COCCN1CCc1nsc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)n1.
What is the InChIKey of 2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The InChIKey is YEOAJHNQZBJULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N4O4S2/c15-8-5-9(16)13(10(17)6-8)27(23,24)20-14-18-11(19-26-14)1-2-21-3-4-25-7-12(21)22/h5-6H,1-4,7H2,(H,18,19,20).
What are the key properties of 2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide has a molecular weight of 471.78 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22028018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).