1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one

C17H25N3O6S — CID 9220144

IUPAC1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O6S/c1-13(2)4-7-17(21)18-8-10-19(11-9-18)27(24,25)14-5-6-16(26-3)15(12-14)20(22)23/h5-6,12-13H,4,7-11H2,1-3H3
InChIKeyKBSPEBADCJQLNV-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.87
Rot. Bonds7

About 1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one

1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one (PubChem CID 9220144) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
PubChem CID9220144
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O6S/c1-13(2)4-7-17(21)18-8-10-19(11-9-18)27(24,25)14-5-6-16(26-3)15(12-14)20(22)23/h5-6,12-13H,4,7-11H2,1-3H3
InChIKeyKBSPEBADCJQLNV-UHFFFAOYSA-N
XLogP1.87
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55565989
3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 32757176
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9496484
1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55882956
1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817356
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
[4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785714
(2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 23007978
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone
CID 55848243
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55923277

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one (CID 9220144) is 1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is KBSPEBADCJQLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-13(2)4-7-17(21)18-8-10-19(11-9-18)27(24,25)14-5-6-16(26-3)15(12-14)20(22)23/h5-6,12-13H,4,7-11H2,1-3H3.
What are the key properties of 1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one?
1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 399.47 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 9220144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).