1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one

C17H25BrN2O4S — CID 78872388

IUPAC1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
SMILESCC(C)COCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H25BrN2O4S/c1-14(2)13-24-12-7-17(21)19-8-10-20(11-9-19)25(22,23)16-5-3-15(18)4-6-16/h3-6,14H,7-13H2,1-2H3
InChIKeyDUHTUANFCIAGFX-UHFFFAOYSA-N
MW433.37 g/mol
LogP2.34
Rot. Bonds7

About 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one (PubChem CID 78872388) has the molecular formula C17H25BrN2O4S and a molecular weight of 433.37 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
PubChem CID78872388
Molecular FormulaC17H25BrN2O4S
Molecular Weight433.37 g/mol
Exact Mass432.07
IUPAC Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
SMILESCC(C)COCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H25BrN2O4S/c1-14(2)13-24-12-7-17(21)19-8-10-20(11-9-19)25(22,23)16-5-3-15(18)4-6-16/h3-6,14H,7-13H2,1-2H3
InChIKeyDUHTUANFCIAGFX-UHFFFAOYSA-N
XLogP2.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108570041
3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 39271680
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 55687787
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone
CID 9496252
4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119265503
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9496484
3-(2-methylpropoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55688252
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 78904620
3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 26865839

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one?
The IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one (CID 78872388) is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one is CC(C)COCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one?
The InChIKey is DUHTUANFCIAGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O4S/c1-14(2)13-24-12-7-17(21)19-8-10-20(11-9-19)25(22,23)16-5-3-15(18)4-6-16/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one?
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one has a molecular weight of 433.37 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one is sourced from PubChem (CID 78872388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).