1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone

C18H26N4O6S — CID 51938844

IUPAC1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESC[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1
InChIInChI=1S/C18H26N4O6S/c1-14-12-21(13-15(2)28-14)29(26,27)20-9-7-19(8-10-20)18(23)11-16-3-5-17(6-4-16)22(24)25/h3-6,14-15H,7-13H2,1-2H3/t14-,15+
InChIKeyRTKLOHQYVPKUJT-GASCZTMLSA-N
MW426.50 g/mol
LogP0.64
Rot. Bonds5

About 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone

1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 51938844) has the molecular formula C18H26N4O6S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID51938844
Molecular FormulaC18H26N4O6S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC Name1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESC[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1
InChIInChI=1S/C18H26N4O6S/c1-14-12-21(13-15(2)28-14)29(26,27)20-9-7-19(8-10-20)18(23)11-16-3-5-17(6-4-16)22(24)25/h3-6,14-15H,7-13H2,1-2H3/t14-,15+
InChIKeyRTKLOHQYVPKUJT-GASCZTMLSA-N
XLogP0.64
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 50.64
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'}

Analyze 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 79992733
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51938857
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9496806
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 51937054
1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55617869
1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-phenoxyethanone
CID 51937065

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone (CID 51938844) is 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone is C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1.
What is the InChIKey of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is RTKLOHQYVPKUJT-GASCZTMLSA-N. The full InChI is InChI=1S/C18H26N4O6S/c1-14-12-21(13-15(2)28-14)29(26,27)20-9-7-19(8-10-20)18(23)11-16-3-5-17(6-4-16)22(24)25/h3-6,14-15H,7-13H2,1-2H3/t14-,15+.
What are the key properties of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 426.50 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 51938844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).