1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone

C19H21N3O4S — CID 2452057

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H21N3O4S/c1-26-17-6-2-15(3-7-17)20-10-12-21(13-11-20)19(23)14-27-18-8-4-16(5-9-18)22(24)25/h2-9H,10-14H2,1H3
InChIKeyYGVAZSXUPXLCEN-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (PubChem CID 2452057) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
PubChem CID2452057
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H21N3O4S/c1-26-17-6-2-15(3-7-17)20-10-12-21(13-11-20)19(23)14-27-18-8-4-16(5-9-18)22(24)25/h2-9H,10-14H2,1H3
InChIKeyYGVAZSXUPXLCEN-UHFFFAOYSA-N
XLogP3.04
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 31544013
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51184678
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9273218
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 46795796
2-(4-methoxyphenyl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 35875948
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 78775432
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (CID 2452057) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is COc1ccc(N2CCN(C(=O)CSc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The InChIKey is YGVAZSXUPXLCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-26-17-6-2-15(3-7-17)20-10-12-21(13-11-20)19(23)14-27-18-8-4-16(5-9-18)22(24)25/h2-9H,10-14H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone has a molecular weight of 387.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 2452057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).