2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one

C17H25N3O3S — CID 60546149

IUPAC2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCCCCSC(C)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N3O3S/c1-3-4-13-24-14(2)17(21)19-11-9-18(10-12-19)15-7-5-6-8-16(15)20(22)23/h5-8,14H,3-4,9-13H2,1-2H3
InChIKeyRGYJHSRZKZYSTN-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.17
Rot. Bonds7

About 2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one

2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 60546149) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID60546149
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCCCCSC(C)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N3O3S/c1-3-4-13-24-14(2)17(21)19-11-9-18(10-12-19)15-7-5-6-8-16(15)20(22)23/h5-8,14H,3-4,9-13H2,1-2H3
InChIKeyRGYJHSRZKZYSTN-UHFFFAOYSA-N
XLogP3.17
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120983662
2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55921436
2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120666638
butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate
CID 78821425
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 27740983
4-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 36911975
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55698823
N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 29220848

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one (CID 60546149) is 2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one is CCCCSC(C)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is RGYJHSRZKZYSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-3-4-13-24-14(2)17(21)19-11-9-18(10-12-19)15-7-5-6-8-16(15)20(22)23/h5-8,14H,3-4,9-13H2,1-2H3.
What are the key properties of 2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 351.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 60546149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).