1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone

C14H19BrN2O5S2 — CID 118513757

IUPAC1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)CBr)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H19BrN2O5S2/c1-23(19,20)11-3-4-12(13(9-11)24(2,21)22)16-5-7-17(8-6-16)14(18)10-15/h3-4,9H,5-8,10H2,1-2H3
InChIKeyARNCRVCRILVHIF-UHFFFAOYSA-N
MW439.35 g/mol
LogP0.54
Rot. Bonds4

About 1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone

1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone (PubChem CID 118513757) has the molecular formula C14H19BrN2O5S2 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone.

Molecular Properties

Compound Name1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone
PubChem CID118513757
Molecular FormulaC14H19BrN2O5S2
Molecular Weight439.35 g/mol
Exact Mass437.99
IUPAC Name1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)CBr)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H19BrN2O5S2/c1-23(19,20)11-3-4-12(13(9-11)24(2,21)22)16-5-7-17(8-6-16)14(18)10-15/h3-4,9H,5-8,10H2,1-2H3
InChIKeyARNCRVCRILVHIF-UHFFFAOYSA-N
XLogP0.54
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55866133
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-ol
CID 22109063
1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine
CID 56797131
N-[1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide
CID 47058432
N-[1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-yl]propanamide
CID 47058453
1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 25329772
tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
CID 168515233
3-methylsulfonyl-4-[4-(morpholine-4-carbonyl)piperazin-1-yl]benzenesulfonamide
CID 56563902
1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane
CID 56800063
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol
CID 47015654
1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one
CID 56809674
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone?
The IUPAC name of 1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone (CID 118513757) is 1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone.
What is the SMILES notation for 1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone?
The canonical SMILES for 1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)CBr)CC2)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone?
The InChIKey is ARNCRVCRILVHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O5S2/c1-23(19,20)11-3-4-12(13(9-11)24(2,21)22)16-5-7-17(8-6-16)14(18)10-15/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone?
1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone has a molecular weight of 439.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone is sourced from PubChem (CID 118513757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).