2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C21H25N3O5S — CID 31544013

IUPAC2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OCCSCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H25N3O5S/c1-28-19-6-8-20(9-7-19)29-14-15-30-16-21(25)23-12-10-22(11-13-23)17-2-4-18(5-3-17)24(26)27/h2-9H,10-16H2,1H3
InChIKeyODWJHCYZOBVUPU-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.06
Rot. Bonds9

About 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 31544013) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID31544013
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OCCSCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H25N3O5S/c1-28-19-6-8-20(9-7-19)29-14-15-30-16-21(25)23-12-10-22(11-13-23)17-2-4-18(5-3-17)24(26)27/h2-9H,10-16H2,1H3
InChIKeyODWJHCYZOBVUPU-UHFFFAOYSA-N
XLogP3.06
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone
CID 134017026
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 49313061
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2890000
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993
2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 78775432
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
3-(4-hydroxyphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4741202

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 31544013) is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is COc1ccc(OCCSCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is ODWJHCYZOBVUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-28-19-6-8-20(9-7-19)29-14-15-30-16-21(25)23-12-10-22(11-13-23)17-2-4-18(5-3-17)24(26)27/h2-9H,10-16H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 431.51 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 31544013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).