4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole

C15H20N4O3S2 — CID 134161234

IUPAC4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCN(C2CCOC2)CC1
InChIInChI=1S/C15H20N4O3S2/c20-24(21,14-4-1-3-13-15(14)17-23-16-13)19-7-2-6-18(8-9-19)12-5-10-22-11-12/h1,3-4,12H,2,5-11H2
InChIKeyAPGOKQXQFJATMN-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.18
Rot. Bonds3

About 4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole

4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole (PubChem CID 134161234) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
PubChem CID134161234
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC Name4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCN(C2CCOC2)CC1
InChIInChI=1S/C15H20N4O3S2/c20-24(21,14-4-1-3-13-15(14)17-23-16-13)19-7-2-6-18(8-9-19)12-5-10-22-11-12/h1,3-4,12H,2,5-11H2
InChIKeyAPGOKQXQFJATMN-UHFFFAOYSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
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CID 167882512
4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
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(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone
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N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
4-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 22585591
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2-methylmorpholine
CID 46677358
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole (CID 134161234) is 4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCCN(C2CCOC2)CC1.
What is the InChIKey of 4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole?
The InChIKey is APGOKQXQFJATMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S2/c20-24(21,14-4-1-3-13-15(14)17-23-16-13)19-7-2-6-18(8-9-19)12-5-10-22-11-12/h1,3-4,12H,2,5-11H2.
What are the key properties of 4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole?
4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole has a molecular weight of 368.48 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 134161234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).