1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine

C19H22N2O5S — CID 3652947

IUPAC1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
SMILESCc1cc(C)cc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O5S/c1-14-10-15(2)12-16(11-14)26-19-7-6-17(13-18(19)21(22)23)27(24,25)20-8-4-3-5-9-20/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyIJMZARFMQJICAI-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.18
Rot. Bonds5

About 1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine

1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine (PubChem CID 3652947) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
PubChem CID3652947
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
SMILESCc1cc(C)cc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O5S/c1-14-10-15(2)12-16(11-14)26-19-7-6-17(13-18(19)21(22)23)27(24,25)20-8-4-3-5-9-20/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyIJMZARFMQJICAI-UHFFFAOYSA-N
XLogP4.18
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 18171181
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
CID 7860496
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile
CID 52848180
1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 39743079
1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
CID 4787195
1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 7963193
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 4261071

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine?
The IUPAC name of 1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine (CID 3652947) is 1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine?
The canonical SMILES for 1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine is Cc1cc(C)cc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine?
The InChIKey is IJMZARFMQJICAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14-10-15(2)12-16(11-14)26-19-7-6-17(13-18(19)21(22)23)27(24,25)20-8-4-3-5-9-20/h6-7,10-13H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine?
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine has a molecular weight of 390.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine is sourced from PubChem (CID 3652947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).