1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine

C17H18N2O5S — CID 7229752

IUPAC1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C17H18N2O5S/c20-19(21)16-12-15(25(22,23)18-10-4-5-11-18)8-9-17(16)24-13-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyHVEJOOPQJDIOPD-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.96
Rot. Bonds6

About 1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine

1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine (PubChem CID 7229752) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine
PubChem CID7229752
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C17H18N2O5S/c20-19(21)16-12-15(25(22,23)18-10-4-5-11-18)8-9-17(16)24-13-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyHVEJOOPQJDIOPD-UHFFFAOYSA-N
XLogP2.96
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine (CID 7229752) is 1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine?
The InChIKey is HVEJOOPQJDIOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c20-19(21)16-12-15(25(22,23)18-10-4-5-11-18)8-9-17(16)24-13-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2.
What are the key properties of 1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine?
1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine has a molecular weight of 362.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-4-phenylmethoxyphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 7229752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).