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

C15H17ClN4O4S2 — CID 22028052

IUPAC3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCN2CCOCC2=O)ns1
InChIInChI=1S/C15H17ClN4O4S2/c1-10-11(16)3-2-4-12(10)26(22,23)19-15-17-13(18-25-15)5-6-20-7-8-24-9-14(20)21/h2-4H,5-9H2,1H3,(H,17,18,19)
InChIKeyVMKCXMDBSYETOM-UHFFFAOYSA-N
MW416.91 g/mol
LogP1.70
Rot. Bonds6

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

3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide (PubChem CID 22028052) has the molecular formula C15H17ClN4O4S2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
PubChem CID22028052
Molecular FormulaC15H17ClN4O4S2
Molecular Weight416.91 g/mol
Exact Mass416.04
IUPAC Name3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCN2CCOCC2=O)ns1
InChIInChI=1S/C15H17ClN4O4S2/c1-10-11(16)3-2-4-12(10)26(22,23)19-15-17-13(18-25-15)5-6-20-7-8-24-9-14(20)21/h2-4H,5-9H2,1H3,(H,17,18,19)
InChIKeyVMKCXMDBSYETOM-UHFFFAOYSA-N
XLogP1.70
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide (CID 22028052) is 3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCN2CCOCC2=O)ns1.
What is the InChIKey of 3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The InChIKey is VMKCXMDBSYETOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4S2/c1-10-11(16)3-2-4-12(10)26(22,23)19-15-17-13(18-25-15)5-6-20-7-8-24-9-14(20)21/h2-4H,5-9H2,1H3,(H,17,18,19).
What are the key properties of 3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide has a molecular weight of 416.91 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22028052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).