2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide

C20H24BrN3O3S — CID 16554883

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1
InChIInChI=1S/C20H24BrN3O3S/c1-16(17-5-3-2-4-6-17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)19-9-7-18(21)8-10-19/h2-10,16H,11-15H2,1H3,(H,22,25)
InChIKeyWTRFVSKCRUIJBL-UHFFFAOYSA-N
MW466.40 g/mol
LogP2.63
Rot. Bonds6

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide (PubChem CID 16554883) has the molecular formula C20H24BrN3O3S and a molecular weight of 466.40 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide
PubChem CID16554883
Molecular FormulaC20H24BrN3O3S
Molecular Weight466.40 g/mol
Exact Mass465.07
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1
InChIInChI=1S/C20H24BrN3O3S/c1-16(17-5-3-2-4-6-17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)19-9-7-18(21)8-10-19/h2-10,16H,11-15H2,1H3,(H,22,25)
InChIKeyWTRFVSKCRUIJBL-UHFFFAOYSA-N
XLogP2.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide (CID 16554883) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide?
The InChIKey is WTRFVSKCRUIJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S/c1-16(17-5-3-2-4-6-17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)19-9-7-18(21)8-10-19/h2-10,16H,11-15H2,1H3,(H,22,25).
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 466.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 16554883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).