ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate

C21H22BrN3O6S — CID 156760383

IUPACethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22BrN3O6S/c1-2-31-20(26)14-32(30)19-8-3-15(13-18(19)25(28)29)21(27)24-11-9-23(10-12-24)17-6-4-16(22)5-7-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyBQOGZOVIZUPOMG-UHFFFAOYSA-N
MW524.39 g/mol
LogP2.99
Rot. Bonds7

About ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate

ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate (PubChem CID 156760383) has the molecular formula C21H22BrN3O6S and a molecular weight of 524.39 g/mol. Its IUPAC name is ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
PubChem CID156760383
Molecular FormulaC21H22BrN3O6S
Molecular Weight524.39 g/mol
Exact Mass523.04
IUPAC Nameethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22BrN3O6S/c1-2-31-20(26)14-32(30)19-8-3-15(13-18(19)25(28)29)21(27)24-11-9-23(10-12-24)17-6-4-16(22)5-7-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyBQOGZOVIZUPOMG-UHFFFAOYSA-N
XLogP2.99
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
CID 156760396
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650
butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
CID 156760321
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
CID 134117752
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 3549748
[4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9254923
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate?
The IUPAC name of ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate (CID 156760383) is ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate.
What is the SMILES notation for ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate?
The canonical SMILES for ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate is CCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate?
The InChIKey is BQOGZOVIZUPOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O6S/c1-2-31-20(26)14-32(30)19-8-3-15(13-18(19)25(28)29)21(27)24-11-9-23(10-12-24)17-6-4-16(22)5-7-17/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate?
ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate has a molecular weight of 524.39 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate is sourced from PubChem (CID 156760383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).