3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole

C18H16F3N3O3S2 — CID 16764737

IUPAC3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C18H16F3N3O3S2/c19-18(20,21)27-13-5-7-14(8-6-13)29(25,26)24-11-9-23(10-12-24)17-15-3-1-2-4-16(15)28-22-17/h1-8H,9-12H2
InChIKeyQNSJVRBXLGCMSR-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.71
Rot. Bonds4

About 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole

3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole (PubChem CID 16764737) has the molecular formula C18H16F3N3O3S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole
PubChem CID16764737
Molecular FormulaC18H16F3N3O3S2
Molecular Weight443.47 g/mol
Exact Mass443.06
IUPAC Name3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C18H16F3N3O3S2/c19-18(20,21)27-13-5-7-14(8-6-13)29(25,26)24-11-9-23(10-12-24)17-15-3-1-2-4-16(15)28-22-17/h1-8H,9-12H2
InChIKeyQNSJVRBXLGCMSR-UHFFFAOYSA-N
XLogP3.71
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole (CID 16764737) is 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole?
The InChIKey is QNSJVRBXLGCMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S2/c19-18(20,21)27-13-5-7-14(8-6-13)29(25,26)24-11-9-23(10-12-24)17-15-3-1-2-4-16(15)28-22-17/h1-8H,9-12H2.
What are the key properties of 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole?
3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole has a molecular weight of 443.47 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 16764737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).