[2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

C21H23F2N3O3S — CID 118013261

IUPAC[2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2N3O3S/c22-17-5-4-16(13-18(17)23)19-14-25(20-3-1-2-8-24-20)9-10-26(19)21(27)15-6-11-30(28,29)12-7-15/h1-5,8,13,15,19H,6-7,9-12,14H2
InChIKeyQDZFSLQREKRRCT-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.57
Rot. Bonds3

About [2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

[2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013261) has the molecular formula C21H23F2N3O3S and a molecular weight of 435.50 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013261
Molecular FormulaC21H23F2N3O3S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name[2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2N3O3S/c22-17-5-4-16(13-18(17)23)19-14-25(20-3-1-2-8-24-20)9-10-26(19)21(27)15-6-11-30(28,29)12-7-15/h1-5,8,13,15,19H,6-7,9-12,14H2
InChIKeyQDZFSLQREKRRCT-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 [2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013261) is [2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)CC1c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is QDZFSLQREKRRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3S/c22-17-5-4-16(13-18(17)23)19-14-25(20-3-1-2-8-24-20)9-10-26(19)21(27)15-6-11-30(28,29)12-7-15/h1-5,8,13,15,19H,6-7,9-12,14H2.
What are the key properties of [2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-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 [2-(3,4-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).