6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one

C17H16FN3O3S2 — CID 3243166

IUPAC6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2s1
InChIInChI=1S/C17H16FN3O3S2/c18-13-3-1-2-4-15(13)20-7-9-21(10-8-20)26(23,24)12-5-6-14-16(11-12)25-17(22)19-14/h1-6,11H,7-10H2,(H,19,22)
InChIKeyDAUREAJYEYAIKC-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.24
Rot. Bonds3

About 6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one

6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one (PubChem CID 3243166) has the molecular formula C17H16FN3O3S2 and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
PubChem CID3243166
Molecular FormulaC17H16FN3O3S2
Molecular Weight393.47 g/mol
Exact Mass393.06
IUPAC Name6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2s1
InChIInChI=1S/C17H16FN3O3S2/c18-13-3-1-2-4-15(13)20-7-9-21(10-8-20)26(23,24)12-5-6-14-16(11-12)25-17(22)19-14/h1-6,11H,7-10H2,(H,19,22)
InChIKeyDAUREAJYEYAIKC-UHFFFAOYSA-N
XLogP2.24
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one (CID 3243166) is 6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2s1.
What is the InChIKey of 6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
The InChIKey is DAUREAJYEYAIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S2/c18-13-3-1-2-4-15(13)20-7-9-21(10-8-20)26(23,24)12-5-6-14-16(11-12)25-17(22)19-14/h1-6,11H,7-10H2,(H,19,22).
What are the key properties of 6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one has a molecular weight of 393.47 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 3243166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).