[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C20H23BrFN3O3S2 — CID 4530502

IUPAC[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23BrFN3O3S2/c21-18-7-8-19(29-18)30(27,28)25-9-1-2-15(14-25)20(26)24-12-10-23(11-13-24)17-5-3-16(22)4-6-17/h3-8,15H,1-2,9-14H2
InChIKeyCVRDACRGTAHGGR-UHFFFAOYSA-N
MW516.46 g/mol
LogP3.40
Rot. Bonds4

About [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 4530502) has the molecular formula C20H23BrFN3O3S2 and a molecular weight of 516.46 g/mol. Its IUPAC name is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID4530502
Molecular FormulaC20H23BrFN3O3S2
Molecular Weight516.46 g/mol
Exact Mass515.03
IUPAC Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23BrFN3O3S2/c21-18-7-8-19(29-18)30(27,28)25-9-1-2-15(14-25)20(26)24-12-10-23(11-13-24)17-5-3-16(22)4-6-17/h3-8,15H,1-2,9-14H2
InChIKeyCVRDACRGTAHGGR-UHFFFAOYSA-N
XLogP3.40
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 4530502) is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is CVRDACRGTAHGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O3S2/c21-18-7-8-19(29-18)30(27,28)25-9-1-2-15(14-25)20(26)24-12-10-23(11-13-24)17-5-3-16(22)4-6-17/h3-8,15H,1-2,9-14H2.
What are the key properties of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 516.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4530502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).