[4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone

C23H27BrN4O3S — CID 54251653

IUPAC[4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)C=Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C23H27BrN4O3S/c24-21-3-1-19(2-4-21)9-18-32(30,31)28-16-14-27(15-17-28)23(29)20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,18,20H,7-8,12-17H2
InChIKeyQXELHDVRNCLCKP-UHFFFAOYSA-N
MW519.47 g/mol
LogP3.21
Rot. Bonds5

About [4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone

[4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone (PubChem CID 54251653) has the molecular formula C23H27BrN4O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is [4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
PubChem CID54251653
Molecular FormulaC23H27BrN4O3S
Molecular Weight519.47 g/mol
Exact Mass518.10
IUPAC Name[4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)C=Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C23H27BrN4O3S/c24-21-3-1-19(2-4-21)9-18-32(30,31)28-16-14-27(15-17-28)23(29)20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,18,20H,7-8,12-17H2
InChIKeyQXELHDVRNCLCKP-UHFFFAOYSA-N
XLogP3.21
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727069
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
CID 60557462
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
piperazin-1-yl-(1-pyridin-4-ylpiperidin-4-yl)methanone;trihydrochloride
CID 22721820
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 11799370
1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine
CID 70280894
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215
acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
CID 18698049
(3-aminopyrrolidin-1-yl)-(1-pyridin-4-ylpiperidin-4-yl)methanone;hydrochloride
CID 22721764
(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 17418117
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
(E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 11455486

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The IUPAC name of [4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone (CID 54251653) is [4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone is O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)C=Cc2ccc(Br)cc2)CC1.
What is the InChIKey of [4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The InChIKey is QXELHDVRNCLCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3S/c24-21-3-1-19(2-4-21)9-18-32(30,31)28-16-14-27(15-17-28)23(29)20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,18,20H,7-8,12-17H2.
What are the key properties of [4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
[4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone has a molecular weight of 519.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 54251653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).