4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole

C17H19N3O2S3 — CID 22586795

IUPAC4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCc1ccsc1C1CCCCCN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H19N3O2S3/c1-12-9-11-23-17(12)14-7-3-2-4-10-20(14)25(21,22)15-8-5-6-13-16(15)19-24-18-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3
InChIKeyOCLBAXGMXCNVFQ-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.37
Rot. Bonds3

About 4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 22586795) has the molecular formula C17H19N3O2S3 and a molecular weight of 393.56 g/mol. Its IUPAC name is 4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID22586795
Molecular FormulaC17H19N3O2S3
Molecular Weight393.56 g/mol
Exact Mass393.06
IUPAC Name4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCc1ccsc1C1CCCCCN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H19N3O2S3/c1-12-9-11-23-17(12)14-7-3-2-4-10-20(14)25(21,22)15-8-5-6-13-16(15)19-24-18-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3
InChIKeyOCLBAXGMXCNVFQ-UHFFFAOYSA-N
XLogP4.37
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 119037593
1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 22586834
1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 53013040
(2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502804
1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 22586818
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92502865
5-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 92894142
(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502814
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride
CID 46820996
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 22586795) is 4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole is Cc1ccsc1C1CCCCCN1S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is OCLBAXGMXCNVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S3/c1-12-9-11-23-17(12)14-7-3-2-4-10-20(14)25(21,22)15-8-5-6-13-16(15)19-24-18-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3.
What are the key properties of 4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 393.56 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 22586795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).