2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C19H20BrN3O6S — CID 26203630

IUPAC2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H20BrN3O6S/c1-14-2-5-16(23(25)26)12-18(14)30(27,28)22-10-8-21(9-11-22)19(24)13-29-17-6-3-15(20)4-7-17/h2-7,12H,8-11,13H2,1H3
InChIKeyFTJYPTUXJTXSBO-UHFFFAOYSA-N
MW498.36 g/mol
LogP2.58
Rot. Bonds6

About 2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 26203630) has the molecular formula C19H20BrN3O6S and a molecular weight of 498.36 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID26203630
Molecular FormulaC19H20BrN3O6S
Molecular Weight498.36 g/mol
Exact Mass497.03
IUPAC Name2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H20BrN3O6S/c1-14-2-5-16(23(25)26)12-18(14)30(27,28)22-10-8-21(9-11-22)19(24)13-29-17-6-3-15(20)4-7-17/h2-7,12H,8-11,13H2,1H3
InChIKeyFTJYPTUXJTXSBO-UHFFFAOYSA-N
XLogP2.58
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403268
2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
2-(2,4-dichlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868377
2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55341606
2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55863802
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868360
1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 55402210
4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride
CID 120558885

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 26203630) is 2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is FTJYPTUXJTXSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O6S/c1-14-2-5-16(23(25)26)12-18(14)30(27,28)22-10-8-21(9-11-22)19(24)13-29-17-6-3-15(20)4-7-17/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 498.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 26203630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).