1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine

C19H22N2O6S — CID 9111025

IUPAC1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
SMILESCCCOc1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O6S/c1-2-13-26-15-5-7-16(8-6-15)27-19-10-9-17(14-18(19)21(22)23)28(24,25)20-11-3-4-12-20/h5-10,14H,2-4,11-13H2,1H3
InChIKeyOJIFGTPSORUKAB-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.96
Rot. Bonds8

About 1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine

1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine (PubChem CID 9111025) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
PubChem CID9111025
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
SMILESCCCOc1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O6S/c1-2-13-26-15-5-7-16(8-6-15)27-19-10-9-17(14-18(19)21(22)23)28(24,25)20-11-3-4-12-20/h5-10,14H,2-4,11-13H2,1H3
InChIKeyOJIFGTPSORUKAB-UHFFFAOYSA-N
XLogP3.96
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.96
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-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 18171181
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
CID 7860496
1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
CID 4787195
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene
CID 63462706
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine (CID 9111025) is 1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine is CCCOc1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine?
The InChIKey is OJIFGTPSORUKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-2-13-26-15-5-7-16(8-6-15)27-19-10-9-17(14-18(19)21(22)23)28(24,25)20-11-3-4-12-20/h5-10,14H,2-4,11-13H2,1H3.
What are the key properties of 1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine?
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine has a molecular weight of 406.46 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 9111025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).