[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C11H9Cl2N3O3S2 — CID 168673961

IUPAC[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H9Cl2N3O3S2/c12-7-1-2-8-10(15-20-14-8)11(7)16-4-6(3-9(16)17)5-21(13,18)19/h1-2,6H,3-5H2
InChIKeyJEIPIADIGPFNSD-UHFFFAOYSA-N
MW366.25 g/mol
LogP2.27
Rot. Bonds3

About [1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673961) has the molecular formula C11H9Cl2N3O3S2 and a molecular weight of 366.25 g/mol. Its IUPAC name is [1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673961
Molecular FormulaC11H9Cl2N3O3S2
Molecular Weight366.25 g/mol
Exact Mass364.95
IUPAC Name[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H9Cl2N3O3S2/c12-7-1-2-8-10(15-20-14-8)11(7)16-4-6(3-9(16)17)5-21(13,18)19/h1-2,6H,3-5H2
InChIKeyJEIPIADIGPFNSD-UHFFFAOYSA-N
XLogP2.27
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(aminomethyl)-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one
CID 65475154
[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673870
[1-(2,6-dichloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673891
[1-(4-chloro-3-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674043
[1-(2-chloro-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673991
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)imidazolidin-2-one
CID 115370698
[5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673880
[1-(2-bromo-6-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673890
(5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 168674576
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673985
[1-(5-chloropyrazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674239
[1-(6-bromopyridazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674110

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168673961) is [1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is O=C1CC(CS(=O)(=O)Cl)CN1c1c(Cl)ccc2nsnc12.
What is the InChIKey of [1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is JEIPIADIGPFNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O3S2/c12-7-1-2-8-10(15-20-14-8)11(7)16-4-6(3-9(16)17)5-21(13,18)19/h1-2,6H,3-5H2.
What are the key properties of [1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 366.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).