1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine

C18H19ClN2O6S — CID 3412411

IUPAC1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C18H19ClN2O6S/c19-15-5-1-2-6-17(15)26-11-12-27-18-8-7-14(13-16(18)21(22)23)28(24,25)20-9-3-4-10-20/h1-2,5-8,13H,3-4,9-12H2
InChIKeyKWPFTVCJWVIPNR-UHFFFAOYSA-N
MW426.88 g/mol
LogP3.49
Rot. Bonds8

About 1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine

1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine (PubChem CID 3412411) has the molecular formula C18H19ClN2O6S and a molecular weight of 426.88 g/mol. Its IUPAC name is 1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
PubChem CID3412411
Molecular FormulaC18H19ClN2O6S
Molecular Weight426.88 g/mol
Exact Mass426.07
IUPAC Name1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C18H19ClN2O6S/c19-15-5-1-2-6-17(15)26-11-12-27-18-8-7-14(13-16(18)21(22)23)28(24,25)20-9-3-4-10-20/h1-2,5-8,13H,3-4,9-12H2
InChIKeyKWPFTVCJWVIPNR-UHFFFAOYSA-N
XLogP3.49
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 53.49
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine (CID 3412411) is 1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1Cl.
What is the InChIKey of 1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The InChIKey is KWPFTVCJWVIPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6S/c19-15-5-1-2-6-17(15)26-11-12-27-18-8-7-14(13-16(18)21(22)23)28(24,25)20-9-3-4-10-20/h1-2,5-8,13H,3-4,9-12H2.
What are the key properties of 1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine?
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine has a molecular weight of 426.88 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine is sourced from PubChem (CID 3412411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).