4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide

C17H16FN3O4S3 — CID 121192705

IUPAC4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2cccc3nsnc23)CCC1c1ccccc1F
InChIInChI=1S/C17H16FN3O4S3/c18-13-5-2-1-4-12(13)15-8-9-21(10-11-27(15,22)23)28(24,25)16-7-3-6-14-17(16)20-26-19-14/h1-7,15H,8-11H2
InChIKeyFLBCRYHBXFOVPH-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.38
Rot. Bonds3

About 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide

4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 121192705) has the molecular formula C17H16FN3O4S3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
PubChem CID121192705
Molecular FormulaC17H16FN3O4S3
Molecular Weight441.53 g/mol
Exact Mass441.03
IUPAC Name4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2cccc3nsnc23)CCC1c1ccccc1F
InChIInChI=1S/C17H16FN3O4S3/c18-13-5-2-1-4-12(13)15-8-9-21(10-11-27(15,22)23)28(24,25)16-7-3-6-14-17(16)20-26-19-14/h1-7,15H,8-11H2
InChIKeyFLBCRYHBXFOVPH-UHFFFAOYSA-N
XLogP2.38
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide (CID 121192705) is 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2cccc3nsnc23)CCC1c1ccccc1F.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is FLBCRYHBXFOVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S3/c18-13-5-2-1-4-12(13)15-8-9-21(10-11-27(15,22)23)28(24,25)16-7-3-6-14-17(16)20-26-19-14/h1-7,15H,8-11H2.
What are the key properties of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide?
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 441.53 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121192705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).