[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone

C23H28BrN3O3S — CID 19333624

IUPAC[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C23H28BrN3O3S/c24-22-9-5-4-6-20(22)18-25-14-16-26(17-15-25)23(28)19-10-12-27(13-11-19)31(29,30)21-7-2-1-3-8-21/h1-9,19H,10-18H2
InChIKeyLMNJBNYNEBBKCV-UHFFFAOYSA-N
MW506.47 g/mol
LogP3.19
Rot. Bonds5

About [1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone

[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19333624) has the molecular formula C23H28BrN3O3S and a molecular weight of 506.47 g/mol. Its IUPAC name is [1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19333624
Molecular FormulaC23H28BrN3O3S
Molecular Weight506.47 g/mol
Exact Mass505.10
IUPAC Name[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C23H28BrN3O3S/c24-22-9-5-4-6-20(22)18-25-14-16-26(17-15-25)23(28)19-10-12-27(13-11-19)31(29,30)21-7-2-1-3-8-21/h1-9,19H,10-18H2
InChIKeyLMNJBNYNEBBKCV-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

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 19333622
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 45017329
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27840452
[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291254
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]methanone
CID 143495345
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585
1-[(2-bromophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 1122511
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone
CID 27840876
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(2-bromophenyl)methyl]acetamide
CID 46294835
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 20754535

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone (CID 19333624) is [1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone is O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of [1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is LMNJBNYNEBBKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O3S/c24-22-9-5-4-6-20(22)18-25-14-16-26(17-15-25)23(28)19-10-12-27(13-11-19)31(29,30)21-7-2-1-3-8-21/h1-9,19H,10-18H2.
What are the key properties of [1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone?
[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-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 [1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19333624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).