[4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate

C18H19BrN2O4S — CID 31391128

IUPAC[4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate
SMILESCC(=O)N1CCN(c2ccc(OS(=O)(=O)c3ccccc3Br)cc2)CC1
InChIInChI=1S/C18H19BrN2O4S/c1-14(22)20-10-12-21(13-11-20)15-6-8-16(9-7-15)25-26(23,24)18-5-3-2-4-17(18)19/h2-9H,10-13H2,1H3
InChIKeyQKWLTSYDHMZRRL-UHFFFAOYSA-N
MW439.33 g/mol
LogP2.89
Rot. Bonds4

About [4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate

[4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate (PubChem CID 31391128) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is [4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate.

Molecular Properties

Compound Name[4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate
PubChem CID31391128
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Name[4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate
SMILESCC(=O)N1CCN(c2ccc(OS(=O)(=O)c3ccccc3Br)cc2)CC1
InChIInChI=1S/C18H19BrN2O4S/c1-14(22)20-10-12-21(13-11-20)15-6-8-16(9-7-15)25-26(23,24)18-5-3-2-4-17(18)19/h2-9H,10-13H2,1H3
InChIKeyQKWLTSYDHMZRRL-UHFFFAOYSA-N
XLogP2.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620694
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-chlorobenzenesulfonamide
CID 110369728
2-(4-acetylpiperazin-1-yl)benzenesulfonamide
CID 166232580
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate
CID 26944289
(3,4-difluorophenyl) 2-bromobenzenesulfonate
CID 26943973
2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518953
1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone
CID 163789596
1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 174657242
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
[4-(4-acetylpiperazin-1-yl)phenyl] thiohypochlorite
CID 143497472
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate?
The IUPAC name of [4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate (CID 31391128) is [4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate.
What is the SMILES notation for [4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate?
The canonical SMILES for [4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate is CC(=O)N1CCN(c2ccc(OS(=O)(=O)c3ccccc3Br)cc2)CC1.
What is the InChIKey of [4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate?
The InChIKey is QKWLTSYDHMZRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-14(22)20-10-12-21(13-11-20)15-6-8-16(9-7-15)25-26(23,24)18-5-3-2-4-17(18)19/h2-9H,10-13H2,1H3.
What are the key properties of [4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate?
[4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate has a molecular weight of 439.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate is sourced from PubChem (CID 31391128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).