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

C20H24BrN3O3S2 — CID 3640176

IUPAC[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H24BrN3O3S2/c21-18-8-9-19(28-18)29(26,27)24-10-4-5-16(15-24)20(25)23-13-11-22(12-14-23)17-6-2-1-3-7-17/h1-3,6-9,16H,4-5,10-15H2
InChIKeyQYLLWDLMUYVECA-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.26
Rot. Bonds4

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

[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 3640176) has the molecular formula C20H24BrN3O3S2 and a molecular weight of 498.47 g/mol. Its IUPAC name is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID3640176
Molecular FormulaC20H24BrN3O3S2
Molecular Weight498.47 g/mol
Exact Mass497.04
IUPAC Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H24BrN3O3S2/c21-18-8-9-19(28-18)29(26,27)24-10-4-5-16(15-24)20(25)23-13-11-22(12-14-23)17-6-2-1-3-7-17/h1-3,6-9,16H,4-5,10-15H2
InChIKeyQYLLWDLMUYVECA-UHFFFAOYSA-N
XLogP3.26
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.26
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-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 3640176) is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is QYLLWDLMUYVECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S2/c21-18-8-9-19(28-18)29(26,27)24-10-4-5-16(15-24)20(25)23-13-11-22(12-14-23)17-6-2-1-3-7-17/h1-3,6-9,16H,4-5,10-15H2.
What are the key properties of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 498.47 g/mol, XLogP of 3.26, 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-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 3640176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).