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

C19H21N3O3S — CID 3920924

IUPAC2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O3S/c23-19(15-26-14-16-4-2-1-3-5-16)21-12-10-20(11-13-21)17-6-8-18(9-7-17)22(24)25/h1-9H,10-15H2
InChIKeyLEOIUSUWYYBKHO-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.18
Rot. Bonds6

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

2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 3920924) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID3920924
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O3S/c23-19(15-26-14-16-4-2-1-3-5-16)21-12-10-20(11-13-21)17-6-8-18(9-7-17)22(24)25/h1-9H,10-15H2
InChIKeyLEOIUSUWYYBKHO-UHFFFAOYSA-N
XLogP3.18
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 42741847
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
4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 4770827
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9033152
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 3920924) is 2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is LEOIUSUWYYBKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-19(15-26-14-16-4-2-1-3-5-16)21-12-10-20(11-13-21)17-6-8-18(9-7-17)22(24)25/h1-9H,10-15H2.
What are the key properties of 2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 371.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3920924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).