1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine

C21H26BrFN4O2S — CID 18328901

IUPAC1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCN(CC2CCN(c3ccncc3F)CC2)CC1
InChIInChI=1S/C21H26BrFN4O2S/c22-18-1-3-19(4-2-18)30(28,29)27-13-11-25(12-14-27)16-17-6-9-26(10-7-17)21-5-8-24-15-20(21)23/h1-5,8,15,17H,6-7,9-14,16H2
InChIKeyLQHRRKHYCZXATH-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.21
Rot. Bonds5

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

1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine (PubChem CID 18328901) has the molecular formula C21H26BrFN4O2S and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine
PubChem CID18328901
Molecular FormulaC21H26BrFN4O2S
Molecular Weight497.43 g/mol
Exact Mass496.09
IUPAC Name1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCN(CC2CCN(c3ccncc3F)CC2)CC1
InChIInChI=1S/C21H26BrFN4O2S/c22-18-1-3-19(4-2-18)30(28,29)27-13-11-25(12-14-27)16-17-6-9-26(10-7-17)21-5-8-24-15-20(21)23/h1-5,8,15,17H,6-7,9-14,16H2
InChIKeyLQHRRKHYCZXATH-UHFFFAOYSA-N
XLogP3.21
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine (CID 18328901) is 1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine is O=S(=O)(c1ccc(Br)cc1)N1CCN(CC2CCN(c3ccncc3F)CC2)CC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine?
The InChIKey is LQHRRKHYCZXATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN4O2S/c22-18-1-3-19(4-2-18)30(28,29)27-13-11-25(12-14-27)16-17-6-9-26(10-7-17)21-5-8-24-15-20(21)23/h1-5,8,15,17H,6-7,9-14,16H2.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine?
1-(4-bromophenyl)sulfonyl-4-[[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine has a molecular weight of 497.43 g/mol, XLogP of 3.21, 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-(3-fluoro-4-pyridinyl)piperidin-4-yl]methyl]piperazine is sourced from PubChem (CID 18328901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).