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

C18H18N4O5S — CID 9161002

IUPAC1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccccc1[N+](=O)[O-])N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18N4O5S/c23-18(13-28-17-4-2-1-3-16(17)22(26)27)20-11-9-19(10-12-20)14-5-7-15(8-6-14)21(24)25/h1-8H,9-13H2
InChIKeyIRRHHHHPPFCEQD-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.94
Rot. Bonds6

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

1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone (PubChem CID 9161002) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
PubChem CID9161002
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccccc1[N+](=O)[O-])N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18N4O5S/c23-18(13-28-17-4-2-1-3-16(17)22(26)27)20-11-9-19(10-12-20)14-5-7-15(8-6-14)21(24)25/h1-8H,9-13H2
InChIKeyIRRHHHHPPFCEQD-UHFFFAOYSA-N
XLogP2.94
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.94
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone
CID 4845487
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-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 46254020
2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 5070032
2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 34146752
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone (CID 9161002) is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone is O=C(CSc1ccccc1[N+](=O)[O-])N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone?
The InChIKey is IRRHHHHPPFCEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c23-18(13-28-17-4-2-1-3-16(17)22(26)27)20-11-9-19(10-12-20)14-5-7-15(8-6-14)21(24)25/h1-8H,9-13H2.
What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone?
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone has a molecular weight of 402.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 9161002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).