1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine

C12H15Cl2NO3S — CID 1259001

IUPAC1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine
SMILESCCOc1c(S(=O)(=O)N2CCCC2)ccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO3S/c1-2-18-12-10(6-5-9(13)11(12)14)19(16,17)15-7-3-4-8-15/h5-6H,2-4,7-8H2,1H3
InChIKeyZEIWFFAJFOUYQY-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.18
Rot. Bonds4

About 1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine

1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine (PubChem CID 1259001) has the molecular formula C12H15Cl2NO3S and a molecular weight of 324.23 g/mol. Its IUPAC name is 1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine
PubChem CID1259001
Molecular FormulaC12H15Cl2NO3S
Molecular Weight324.23 g/mol
Exact Mass323.01
IUPAC Name1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine
SMILESCCOc1c(S(=O)(=O)N2CCCC2)ccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO3S/c1-2-18-12-10(6-5-9(13)11(12)14)19(16,17)15-7-3-4-8-15/h5-6H,2-4,7-8H2,1H3
InChIKeyZEIWFFAJFOUYQY-UHFFFAOYSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine (CID 1259001) is 1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine is CCOc1c(S(=O)(=O)N2CCCC2)ccc(Cl)c1Cl.
What is the InChIKey of 1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine?
The InChIKey is ZEIWFFAJFOUYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3S/c1-2-18-12-10(6-5-9(13)11(12)14)19(16,17)15-7-3-4-8-15/h5-6H,2-4,7-8H2,1H3.
What are the key properties of 1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine?
1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine has a molecular weight of 324.23 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichloro-2-ethoxyphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 1259001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).