1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone

C22H26N4O6S — CID 4787195

IUPAC1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H26N4O6S/c1-17(27)23-12-14-24(15-13-23)18-4-6-19(7-5-18)32-22-9-8-20(16-21(22)26(28)29)33(30,31)25-10-2-3-11-25/h4-9,16H,2-3,10-15H2,1H3
InChIKeyIHDZSNZYRIHPSU-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.84
Rot. Bonds6

About 1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone

1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone (PubChem CID 4787195) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
PubChem CID4787195
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H26N4O6S/c1-17(27)23-12-14-24(15-13-23)18-4-6-19(7-5-18)32-22-9-8-20(16-21(22)26(28)29)33(30,31)25-10-2-3-11-25/h4-9,16H,2-3,10-15H2,1H3
InChIKeyIHDZSNZYRIHPSU-UHFFFAOYSA-N
XLogP2.84
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.84
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

1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone
CID 9112357
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
CID 7860496
[4-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)phenyl]-phenylmethanone
CID 3419946
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 7963193
(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 7917264
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 3934228

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone (CID 4787195) is 1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Oc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone?
The InChIKey is IHDZSNZYRIHPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-17(27)23-12-14-24(15-13-23)18-4-6-19(7-5-18)32-22-9-8-20(16-21(22)26(28)29)33(30,31)25-10-2-3-11-25/h4-9,16H,2-3,10-15H2,1H3.
What are the key properties of 1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone?
1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone has a molecular weight of 474.54 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4787195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).