[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C18H26BrN3O3S — CID 1296139

IUPAC[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C18H26BrN3O3S/c1-2-20-11-13-21(14-12-20)18(23)15-7-9-22(10-8-15)26(24,25)17-5-3-16(19)4-6-17/h3-6,15H,2,7-14H2,1H3
InChIKeyWFOABPREKLRIPE-UHFFFAOYSA-N
MW444.40 g/mol
LogP2.01
Rot. Bonds4

About [1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 1296139) has the molecular formula C18H26BrN3O3S and a molecular weight of 444.40 g/mol. Its IUPAC name is [1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID1296139
Molecular FormulaC18H26BrN3O3S
Molecular Weight444.40 g/mol
Exact Mass443.09
IUPAC Name[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C18H26BrN3O3S/c1-2-20-11-13-21(14-12-20)18(23)15-7-9-22(10-8-15)26(24,25)17-5-3-16(19)4-6-17/h3-6,15H,2,7-14H2,1H3
InChIKeyWFOABPREKLRIPE-UHFFFAOYSA-N
XLogP2.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 1296139) is [1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of [1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is WFOABPREKLRIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O3S/c1-2-20-11-13-21(14-12-20)18(23)15-7-9-22(10-8-15)26(24,25)17-5-3-16(19)4-6-17/h3-6,15H,2,7-14H2,1H3.
What are the key properties of [1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 444.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 1296139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).