(4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone

C24H30BrN3O3S — CID 4000795

IUPAC(4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)CC1
InChIInChI=1S/C24H30BrN3O3S/c1-19-7-9-28(10-8-19)32(30,31)23-16-21(15-22(25)17-23)24(29)27-13-11-26(12-14-27)18-20-5-3-2-4-6-20/h2-6,15-17,19H,7-14,18H2,1H3
InChIKeyWKZAAGJUGDLKOX-UHFFFAOYSA-N
MW520.49 g/mol
LogP3.83
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone

(4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone (PubChem CID 4000795) has the molecular formula C24H30BrN3O3S and a molecular weight of 520.49 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
PubChem CID4000795
Molecular FormulaC24H30BrN3O3S
Molecular Weight520.49 g/mol
Exact Mass519.12
IUPAC Name(4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)CC1
InChIInChI=1S/C24H30BrN3O3S/c1-19-7-9-28(10-8-19)32(30,31)23-16-21(15-22(25)17-23)24(29)27-13-11-26(12-14-27)18-20-5-3-2-4-6-20/h2-6,15-17,19H,7-14,18H2,1H3
InChIKeyWKZAAGJUGDLKOX-UHFFFAOYSA-N
XLogP3.83
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone with MolForge

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Related Compounds

[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 29262036
(4-benzylpiperazin-1-yl)-[2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 28591235
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
3-(4-benzylpiperazine-1-carbonyl)-5-methylbenzenesulfonamide
CID 110678069
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methanone
CID 92673416
[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 43920450
1-(4-benzylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 108504526
2-(4-benzylpiperazin-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 3229482
4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 109063450
[2-chloro-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-ethylpiperazin-1-yl)methanone
CID 28591390
1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942723

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone (CID 4000795) is (4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone is CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The InChIKey is WKZAAGJUGDLKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O3S/c1-19-7-9-28(10-8-19)32(30,31)23-16-21(15-22(25)17-23)24(29)27-13-11-26(12-14-27)18-20-5-3-2-4-6-20/h2-6,15-17,19H,7-14,18H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
(4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 520.49 g/mol, XLogP of 3.83, 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)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 4000795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).