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

C21H26BrFN4O2S — CID 70279489

IUPAC1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCN(C(c2ccncc2F)C2CCNCC2)CC1
InChIInChI=1S/C21H26BrFN4O2S/c22-17-1-3-18(4-2-17)30(28,29)27-13-11-26(12-14-27)21(16-5-8-24-9-6-16)19-7-10-25-15-20(19)23/h1-4,7,10,15-16,21,24H,5-6,8-9,11-14H2
InChIKeyBCZLVKAMAOFBNW-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.03
Rot. Bonds5

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

1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine (PubChem CID 70279489) has the molecular formula C21H26BrFN4O2S and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine
PubChem CID70279489
Molecular FormulaC21H26BrFN4O2S
Molecular Weight497.43 g/mol
Exact Mass496.09
IUPAC Name1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCN(C(c2ccncc2F)C2CCNCC2)CC1
InChIInChI=1S/C21H26BrFN4O2S/c22-17-1-3-18(4-2-17)30(28,29)27-13-11-26(12-14-27)21(16-5-8-24-9-6-16)19-7-10-25-15-20(19)23/h1-4,7,10,15-16,21,24H,5-6,8-9,11-14H2
InChIKeyBCZLVKAMAOFBNW-UHFFFAOYSA-N
XLogP3.03
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine (CID 70279489) is 1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine is O=S(=O)(c1ccc(Br)cc1)N1CCN(C(c2ccncc2F)C2CCNCC2)CC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine?
The InChIKey is BCZLVKAMAOFBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN4O2S/c22-17-1-3-18(4-2-17)30(28,29)27-13-11-26(12-14-27)21(16-5-8-24-9-6-16)19-7-10-25-15-20(19)23/h1-4,7,10,15-16,21,24H,5-6,8-9,11-14H2.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine?
1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine has a molecular weight of 497.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-4-[(3-fluoro-4-pyridinyl)-piperidin-4-ylmethyl]piperazine is sourced from PubChem (CID 70279489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).