1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine

C18H20N2O6S — CID 3407405

IUPAC1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1
InChIInChI=1S/C18H20N2O6S/c21-20(22)17-14-16(27(23,24)19-10-4-5-11-19)8-9-18(17)26-13-12-25-15-6-2-1-3-7-15/h1-3,6-9,14H,4-5,10-13H2
InChIKeyPRMDBEUFXCIABH-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.84
Rot. Bonds8

About 1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine

1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine (PubChem CID 3407405) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine
PubChem CID3407405
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1
InChIInChI=1S/C18H20N2O6S/c21-20(22)17-14-16(27(23,24)19-10-4-5-11-19)8-9-18(17)26-13-12-25-15-6-2-1-3-7-15/h1-3,6-9,14H,4-5,10-13H2
InChIKeyPRMDBEUFXCIABH-UHFFFAOYSA-N
XLogP2.84
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine (CID 3407405) is 1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1.
What is the InChIKey of 1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine?
The InChIKey is PRMDBEUFXCIABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c21-20(22)17-14-16(27(23,24)19-10-4-5-11-19)8-9-18(17)26-13-12-25-15-6-2-1-3-7-15/h1-3,6-9,14H,4-5,10-13H2.
What are the key properties of 1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine?
1-[3-nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine has a molecular weight of 392.43 g/mol, XLogP of 2.84, 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-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 3407405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).