4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one

C15H21N5O5S — CID 26452924

IUPAC4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCNC(=O)C3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21N5O5S/c1-17-6-8-19(9-7-17)26(24,25)12-2-3-13(14(10-12)20(22)23)18-5-4-16-15(21)11-18/h2-3,10H,4-9,11H2,1H3,(H,16,21)
InChIKeyLUUMJQLGSFXTDG-UHFFFAOYSA-N
MW383.43 g/mol
LogP-0.53
Rot. Bonds4

About 4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one

4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one (PubChem CID 26452924) has the molecular formula C15H21N5O5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one
PubChem CID26452924
Molecular FormulaC15H21N5O5S
Molecular Weight383.43 g/mol
Exact Mass383.13
IUPAC Name4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCNC(=O)C3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21N5O5S/c1-17-6-8-19(9-7-17)26(24,25)12-2-3-13(14(10-12)20(22)23)18-5-4-16-15(21)11-18/h2-3,10H,4-9,11H2,1H3,(H,16,21)
InChIKeyLUUMJQLGSFXTDG-UHFFFAOYSA-N
XLogP-0.53
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one
CID 126667736
3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
CID 9113675
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine
CID 133280068
N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide
CID 30869113
1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709339
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one
CID 60681286
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide
CID 24587920

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one?
The IUPAC name of 4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one (CID 26452924) is 4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one.
What is the SMILES notation for 4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one?
The canonical SMILES for 4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one is CN1CCN(S(=O)(=O)c2ccc(N3CCNC(=O)C3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one?
The InChIKey is LUUMJQLGSFXTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5S/c1-17-6-8-19(9-7-17)26(24,25)12-2-3-13(14(10-12)20(22)23)18-5-4-16-15(21)11-18/h2-3,10H,4-9,11H2,1H3,(H,16,21).
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one?
4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one has a molecular weight of 383.43 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one is sourced from PubChem (CID 26452924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).