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

C14H15Cl3N4O3S2 — CID 22027961

IUPAC2,4,6-trichloro-N-[3-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc(CCN2CCOCC2)ns1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl3N4O3S2/c15-9-7-10(16)13(11(17)8-9)26(22,23)20-14-18-12(19-25-14)1-2-21-3-5-24-6-4-21/h7-8H,1-6H2,(H,18,19,20)
InChIKeyPMEQNJXWMREPKN-UHFFFAOYSA-N
MW457.79 g/mol
LogP3.17
Rot. Bonds6

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

2,4,6-trichloro-N-[3-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide (PubChem CID 22027961) has the molecular formula C14H15Cl3N4O3S2 and a molecular weight of 457.79 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[3-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trichloro-N-[3-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide
PubChem CID22027961
Molecular FormulaC14H15Cl3N4O3S2
Molecular Weight457.79 g/mol
Exact Mass455.97
IUPAC Name2,4,6-trichloro-N-[3-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc(CCN2CCOCC2)ns1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl3N4O3S2/c15-9-7-10(16)13(11(17)8-9)26(22,23)20-14-18-12(19-25-14)1-2-21-3-5-24-6-4-21/h7-8H,1-6H2,(H,18,19,20)
InChIKeyPMEQNJXWMREPKN-UHFFFAOYSA-N
XLogP3.17
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.79
LogP ≤ 53.17
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-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trichloro-N-[3-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide (CID 22027961) is 2,4,6-trichloro-N-[3-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trichloro-N-[3-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trichloro-N-[3-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide is O=S(=O)(Nc1nc(CCN2CCOCC2)ns1)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2,4,6-trichloro-N-[3-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The InChIKey is PMEQNJXWMREPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N4O3S2/c15-9-7-10(16)13(11(17)8-9)26(22,23)20-14-18-12(19-25-14)1-2-21-3-5-24-6-4-21/h7-8H,1-6H2,(H,18,19,20).
What are the key properties of 2,4,6-trichloro-N-[3-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
2,4,6-trichloro-N-[3-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide has a molecular weight of 457.79 g/mol, XLogP of 3.17, 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-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22027961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).