2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide

C16H24BrN3O3S — CID 46572120

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H24BrN3O3S/c1-3-13(2)18-16(21)12-19-8-10-20(11-9-19)24(22,23)15-6-4-14(17)5-7-15/h4-7,13H,3,8-12H2,1-2H3,(H,18,21)
InChIKeyQTULVBXNVZRLFM-UHFFFAOYSA-N
MW418.36 g/mol
LogP1.67
Rot. Bonds6

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide (PubChem CID 46572120) has the molecular formula C16H24BrN3O3S and a molecular weight of 418.36 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide
PubChem CID46572120
Molecular FormulaC16H24BrN3O3S
Molecular Weight418.36 g/mol
Exact Mass417.07
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H24BrN3O3S/c1-3-13(2)18-16(21)12-19-8-10-20(11-9-19)24(22,23)15-6-4-14(17)5-7-15/h4-7,13H,3,8-12H2,1-2H3,(H,18,21)
InChIKeyQTULVBXNVZRLFM-UHFFFAOYSA-N
XLogP1.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758170
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744101
N-butan-2-yl-2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46572180
2-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-butan-2-yl]acetamide
CID 37308319
N-[(2S)-pentan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9393707
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8746936
N-(4-bromophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655466
N-butan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 42913680
N-[(2R)-butan-2-yl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747785
N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8678550
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8554158
N-butan-2-yl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170604

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide (CID 46572120) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide is CCC(C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide?
The InChIKey is QTULVBXNVZRLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O3S/c1-3-13(2)18-16(21)12-19-8-10-20(11-9-19)24(22,23)15-6-4-14(17)5-7-15/h4-7,13H,3,8-12H2,1-2H3,(H,18,21).
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide has a molecular weight of 418.36 g/mol, XLogP of 1.67, 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-butan-2-ylacetamide is sourced from PubChem (CID 46572120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).