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

C19H21BrN2O4S — CID 32691258

IUPACmethyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C19H21BrN2O4S/c1-26-19(23)16-7-5-15(6-8-16)14-21-9-11-22(12-10-21)27(24,25)18-4-2-3-17(20)13-18/h2-8,13H,9-12,14H2,1H3
InChIKeyRWDSVWVAEYKOTI-UHFFFAOYSA-N
MW453.36 g/mol
LogP2.74
Rot. Bonds5

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

methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate (PubChem CID 32691258) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
PubChem CID32691258
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Namemethyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C19H21BrN2O4S/c1-26-19(23)16-7-5-15(6-8-16)14-21-9-11-22(12-10-21)27(24,25)18-4-2-3-17(20)13-18/h2-8,13H,9-12,14H2,1H3
InChIKeyRWDSVWVAEYKOTI-UHFFFAOYSA-N
XLogP2.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34691733
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
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
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 38105840
1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 31380445
methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate
CID 19614455
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 26559279

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate (CID 32691258) is methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate?
The InChIKey is RWDSVWVAEYKOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-26-19(23)16-7-5-15(6-8-16)14-21-9-11-22(12-10-21)27(24,25)18-4-2-3-17(20)13-18/h2-8,13H,9-12,14H2,1H3.
What are the key properties of methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate has a molecular weight of 453.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 32691258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).