4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine

C12H15N3O3S2 — CID 2942478

IUPAC4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2cccc3nsnc23)CC(C)O1
InChIInChI=1S/C12H15N3O3S2/c1-8-6-15(7-9(2)18-8)20(16,17)11-5-3-4-10-12(11)14-19-13-10/h3-5,8-9H,6-7H2,1-2H3
InChIKeyBFRAVWQAGOKNOF-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.49
Rot. Bonds2

About 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine

4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine (PubChem CID 2942478) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine
PubChem CID2942478
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2cccc3nsnc23)CC(C)O1
InChIInChI=1S/C12H15N3O3S2/c1-8-6-15(7-9(2)18-8)20(16,17)11-5-3-4-10-12(11)14-19-13-10/h3-5,8-9H,6-7H2,1-2H3
InChIKeyBFRAVWQAGOKNOF-UHFFFAOYSA-N
XLogP1.49
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Piperazine-1-sulfonyl)-2,1,3-benzothiadiazole
CID 931485
4-(Piperidine-1-sulfonyl)-2,1,3-benzothiadiazole
CID 558425
6-(morpholine-4-sulfonyl)-1H-1,2,3-benzotriazol-1-ol
CID 2440007
4-(4-Methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 757158
4-(1-Piperidinylsulfonyl)-2,1,3-benzoxadiazole
CID 757177
N,N-Dimethyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 541928
N,N-Diethyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 551831
N-(oxolan-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 2906606
4-Methyl-7-(morpholin-4-ylsulfonyl)benzo[c]1,2,5-thiadiazole
CID 816759
4-[(4-Ethylpiperazinyl)sulfonyl]benzo[c]1,2,5-thiadiazole
CID 1091549
Ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate
CID 3236286
4-(Pyrrolidine-1-sulfonyl)-2,1,3-benzothiadiazole
CID 3245186

Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine?
The IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine (CID 2942478) is 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine is CC1CN(S(=O)(=O)c2cccc3nsnc23)CC(C)O1.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine?
The InChIKey is BFRAVWQAGOKNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-8-6-15(7-9(2)18-8)20(16,17)11-5-3-4-10-12(11)14-19-13-10/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine?
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine has a molecular weight of 313.40 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine is sourced from PubChem (CID 2942478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).