1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine

C23H22N2O6S — CID 3655786

IUPAC1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H22N2O6S/c26-25(27)22-17-21(32(28,29)24-14-5-2-6-15-24)12-13-23(22)31-20-11-7-10-19(16-20)30-18-8-3-1-4-9-18/h1,3-4,7-13,16-17H,2,5-6,14-15H2
InChIKeyPVVZQRMSGHYYIM-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.35
Rot. Bonds7

About 1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine

1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine (PubChem CID 3655786) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
PubChem CID3655786
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H22N2O6S/c26-25(27)22-17-21(32(28,29)24-14-5-2-6-15-24)12-13-23(22)31-20-11-7-10-19(16-20)30-18-8-3-1-4-9-18/h1,3-4,7-13,16-17H,2,5-6,14-15H2
InChIKeyPVVZQRMSGHYYIM-UHFFFAOYSA-N
XLogP5.35
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.35
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

1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
4-[4-(3-iodophenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 71903877
1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 39743079
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
4-(4-naphthalen-2-yloxy-3-nitrophenyl)sulfonylmorpholine
CID 9280495
1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9279486
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
[4-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)phenyl]-phenylmethanone
CID 3419946
1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
CID 4787195

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine?
The IUPAC name of 1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine (CID 3655786) is 1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine?
The canonical SMILES for 1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine?
The InChIKey is PVVZQRMSGHYYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c26-25(27)22-17-21(32(28,29)24-14-5-2-6-15-24)12-13-23(22)31-20-11-7-10-19(16-20)30-18-8-3-1-4-9-18/h1,3-4,7-13,16-17H,2,5-6,14-15H2.
What are the key properties of 1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine?
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine has a molecular weight of 454.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine is sourced from PubChem (CID 3655786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).