(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one

C20H23N3O7S — CID 42561110

IUPAC(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H23N3O7S/c1-15(30-18-5-3-16(4-6-18)23(25)26)20(24)21-11-13-22(14-12-21)31(27,28)19-9-7-17(29-2)8-10-19/h3-10,15H,11-14H2,1-2H3/t15-/m0/s1
InChIKeyOEESHMIIABISOX-HNNXBMFYSA-N
MW449.49 g/mol
LogP1.90
Rot. Bonds7

About (2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one

(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one (PubChem CID 42561110) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is (2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one
PubChem CID42561110
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H23N3O7S/c1-15(30-18-5-3-16(4-6-18)23(25)26)20(24)21-11-13-22(14-12-21)31(27,28)19-9-7-17(29-2)8-10-19/h3-10,15H,11-14H2,1-2H3/t15-/m0/s1
InChIKeyOEESHMIIABISOX-HNNXBMFYSA-N
XLogP1.90
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.90
H-Bond Donors ≤ 50
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

(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
(2R)-2-(4-fluorophenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8933880
2-(4-tert-butylphenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43016601
(2R)-2-amino-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119265572
4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924756
4-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924760
2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2970972
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 46508723
(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2664094
4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 40974137
3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788015
(2S)-2-amino-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119678714

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one?
The IUPAC name of (2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one (CID 42561110) is (2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of (2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one?
The InChIKey is OEESHMIIABISOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-15(30-18-5-3-16(4-6-18)23(25)26)20(24)21-11-13-22(14-12-21)31(27,28)19-9-7-17(29-2)8-10-19/h3-10,15H,11-14H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one?
(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one has a molecular weight of 449.49 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one is sourced from PubChem (CID 42561110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).