(4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone

C23H28BrN3O3S — CID 2966783

IUPAC(4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28BrN3O3S/c24-21-8-10-22(11-9-21)31(29,30)27-12-4-7-20(18-27)23(28)26-15-13-25(14-16-26)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,4,7,12-18H2
InChIKeyQDWRYKRMAKJIGF-UHFFFAOYSA-N
MW506.47 g/mol
LogP3.19
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone

(4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 2966783) has the molecular formula C23H28BrN3O3S and a molecular weight of 506.47 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID2966783
Molecular FormulaC23H28BrN3O3S
Molecular Weight506.47 g/mol
Exact Mass505.10
IUPAC Name(4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28BrN3O3S/c24-21-8-10-22(11-9-21)31(29,30)27-12-4-7-20(18-27)23(28)26-15-13-25(14-16-26)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,4,7,12-18H2
InChIKeyQDWRYKRMAKJIGF-UHFFFAOYSA-N
XLogP3.19
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-[(4-bromophenyl)sulfonyl]piperidine-3-carboxamide
CID 2968744
1-Benzyl-4-{3-[(4-bromophenyl)sulfonyl]propanoyl}piperazine
CID 3235946
1-[(4-Bromophenyl)sulfonyl]-4-(cyclohexylcarbonyl)piperazine
CID 3240243
1-(4-Bromobenzenesulfonyl)-4-(2-fluorobenzoyl)piperazine
CID 4207020
N-benzyl-2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-N-methylacetamide
CID 16327139
N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)sulfonylamino]propanamide
CID 24818213
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-4-bromobenzenesulfonamide
CID 1006401
Cambridge id 6950738
CID 1325965
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide
CID 2925790
4-Bromophenyl 4-(phenylsulfonyl)piperazinyl ketone
CID 1262191
[1-(4-Bromophenyl)sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 1296139
(4-Benzylpiperazin-1-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 4442688

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone (CID 2966783) is (4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone is O=C(C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is QDWRYKRMAKJIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O3S/c24-21-8-10-22(11-9-21)31(29,30)27-12-4-7-20(18-27)23(28)26-15-13-25(14-16-26)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,4,7,12-18H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 506.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 2966783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).