1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine

C21H25BrF2N4O2S — CID 139892480

IUPAC1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCN(CC2CCN(c3ccnc(F)c3F)CC2)CC1
InChIInChI=1S/C21H25BrF2N4O2S/c22-17-1-3-18(4-2-17)31(29,30)28-13-11-26(12-14-28)15-16-6-9-27(10-7-16)19-5-8-25-21(24)20(19)23/h1-5,8,16H,6-7,9-15H2
InChIKeyRAHZVLQPAQXXBY-UHFFFAOYSA-N
MW515.42 g/mol
LogP3.35
Rot. Bonds5

About 1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine

1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine (PubChem CID 139892480) has the molecular formula C21H25BrF2N4O2S and a molecular weight of 515.42 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine
PubChem CID139892480
Molecular FormulaC21H25BrF2N4O2S
Molecular Weight515.42 g/mol
Exact Mass514.08
IUPAC Name1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCN(CC2CCN(c3ccnc(F)c3F)CC2)CC1
InChIInChI=1S/C21H25BrF2N4O2S/c22-17-1-3-18(4-2-17)31(29,30)28-13-11-26(12-14-28)15-16-6-9-27(10-7-16)19-5-8-25-21(24)20(19)23/h1-5,8,16H,6-7,9-15H2
InChIKeyRAHZVLQPAQXXBY-UHFFFAOYSA-N
XLogP3.35
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine (CID 139892480) is 1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine is O=S(=O)(c1ccc(Br)cc1)N1CCN(CC2CCN(c3ccnc(F)c3F)CC2)CC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine?
The InChIKey is RAHZVLQPAQXXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF2N4O2S/c22-17-1-3-18(4-2-17)31(29,30)28-13-11-26(12-14-28)15-16-6-9-27(10-7-16)19-5-8-25-21(24)20(19)23/h1-5,8,16H,6-7,9-15H2.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine?
1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine has a molecular weight of 515.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-4-[[1-(2,3-difluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine is sourced from PubChem (CID 139892480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).