4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide

C18H20BrN3O3S — CID 34691733

IUPAC4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C18H20BrN3O3S/c19-16-2-1-3-17(12-16)26(24,25)22-10-8-21(9-11-22)13-14-4-6-15(7-5-14)18(20)23/h1-7,12H,8-11,13H2,(H2,20,23)
InChIKeyMXBUUTZYVAJLIC-UHFFFAOYSA-N
MW438.35 g/mol
LogP2.05
Rot. Bonds5

About 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide

4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide (PubChem CID 34691733) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
PubChem CID34691733
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC Name4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C18H20BrN3O3S/c19-16-2-1-3-17(12-16)26(24,25)22-10-8-21(9-11-22)13-14-4-6-15(7-5-14)18(20)23/h1-7,12H,8-11,13H2,(H2,20,23)
InChIKeyMXBUUTZYVAJLIC-UHFFFAOYSA-N
XLogP2.05
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 32691258
4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686262
1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 29352331
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-bromophenyl)benzamide
CID 43919510
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686570
3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55634422
4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34702019
3-[[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55634478
1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 31380445
4-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55472136
(2S)-2-[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9025380

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide (CID 34691733) is 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide is NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The InChIKey is MXBUUTZYVAJLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c19-16-2-1-3-17(12-16)26(24,25)22-10-8-21(9-11-22)13-14-4-6-15(7-5-14)18(20)23/h1-7,12H,8-11,13H2,(H2,20,23).
What are the key properties of 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide has a molecular weight of 438.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 34691733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).