1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

C22H26BrN3O4S2 — CID 15989630

IUPAC1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(Br)s4)C3)CC2)cc1
InChIInChI=1S/C22H26BrN3O4S2/c1-16(27)17-4-6-19(7-5-17)24-11-13-25(14-12-24)22(28)18-3-2-10-26(15-18)32(29,30)21-9-8-20(23)31-21/h4-9,18H,2-3,10-15H2,1H3
InChIKeyNLGIMXMZFDSHFL-UHFFFAOYSA-N
MW540.51 g/mol
LogP3.46
Rot. Bonds5

About 1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 15989630) has the molecular formula C22H26BrN3O4S2 and a molecular weight of 540.51 g/mol. Its IUPAC name is 1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID15989630
Molecular FormulaC22H26BrN3O4S2
Molecular Weight540.51 g/mol
Exact Mass539.05
IUPAC Name1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(Br)s4)C3)CC2)cc1
InChIInChI=1S/C22H26BrN3O4S2/c1-16(27)17-4-6-19(7-5-17)24-11-13-25(14-12-24)22(28)18-3-2-10-26(15-18)32(29,30)21-9-8-20(23)31-21/h4-9,18H,2-3,10-15H2,1H3
InChIKeyNLGIMXMZFDSHFL-UHFFFAOYSA-N
XLogP3.46
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 15989630) is 1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(Br)s4)C3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is NLGIMXMZFDSHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4S2/c1-16(27)17-4-6-19(7-5-17)24-11-13-25(14-12-24)22(28)18-3-2-10-26(15-18)32(29,30)21-9-8-20(23)31-21/h4-9,18H,2-3,10-15H2,1H3.
What are the key properties of 1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 540.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 15989630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).