(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone

C21H23F2N3O3S — CID 118013256

IUPAC(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)CC1c1cccc(F)c1
InChIInChI=1S/C21H23F2N3O3S/c22-17-3-1-2-16(12-17)19-14-25(20-5-4-18(23)13-24-20)8-9-26(19)21(27)15-6-10-30(28,29)11-7-15/h1-5,12-13,15,19H,6-11,14H2
InChIKeyZBCMWNKGLPFDFR-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.57
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 118013256) has the molecular formula C21H23F2N3O3S and a molecular weight of 435.50 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID118013256
Molecular FormulaC21H23F2N3O3S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)CC1c1cccc(F)c1
InChIInChI=1S/C21H23F2N3O3S/c22-17-3-1-2-16(12-17)19-14-25(20-5-4-18(23)13-24-20)8-9-26(19)21(27)15-6-10-30(28,29)11-7-15/h1-5,12-13,15,19H,6-11,14H2
InChIKeyZBCMWNKGLPFDFR-UHFFFAOYSA-N
XLogP2.57
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone (CID 118013256) is (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)CC1c1cccc(F)c1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is ZBCMWNKGLPFDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3S/c22-17-3-1-2-16(12-17)19-14-25(20-5-4-18(23)13-24-20)8-9-26(19)21(27)15-6-10-30(28,29)11-7-15/h1-5,12-13,15,19H,6-11,14H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 435.50 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118013256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).