1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine

C12H17NO4S — CID 778310

IUPAC1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1OC
InChIInChI=1S/C12H17NO4S/c1-16-11-6-5-10(9-12(11)17-2)18(14,15)13-7-3-4-8-13/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyVMGCIRQIOSUXBQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.49
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine

1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine (PubChem CID 778310) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine
PubChem CID778310
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1OC
InChIInChI=1S/C12H17NO4S/c1-16-11-6-5-10(9-12(11)17-2)18(14,15)13-7-3-4-8-13/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyVMGCIRQIOSUXBQ-UHFFFAOYSA-N
XLogP1.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine (CID 778310) is 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine is COc1ccc(S(=O)(=O)N2CCCC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine?
The InChIKey is VMGCIRQIOSUXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-16-11-6-5-10(9-12(11)17-2)18(14,15)13-7-3-4-8-13/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine?
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine has a molecular weight of 271.34 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 778310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).