1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine

C13H19NO6S2 — CID 90584724

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(S(C)(=O)=O)C2)cc1OC
InChIInChI=1S/C13H19NO6S2/c1-19-12-5-4-10(8-13(12)20-2)22(17,18)14-7-6-11(9-14)21(3,15)16/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyVVEAOMOQVXJPHT-UHFFFAOYSA-N
MW349.43 g/mol
LogP0.51
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine

1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine (PubChem CID 90584724) has the molecular formula C13H19NO6S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine
PubChem CID90584724
Molecular FormulaC13H19NO6S2
Molecular Weight349.43 g/mol
Exact Mass349.07
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(S(C)(=O)=O)C2)cc1OC
InChIInChI=1S/C13H19NO6S2/c1-19-12-5-4-10(8-13(12)20-2)22(17,18)14-7-6-11(9-14)21(3,15)16/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyVVEAOMOQVXJPHT-UHFFFAOYSA-N
XLogP0.51
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585253
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354830
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584719
1-(3,4-dimethoxyphenyl)sulfonyl-4-(triazol-2-yl)piperidine
CID 121165181
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine
CID 98402108
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine
CID 171593389
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
4-cyclopropylidene-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
CID 121187227

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine (CID 90584724) is 1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine is COc1ccc(S(=O)(=O)N2CCC(S(C)(=O)=O)C2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The InChIKey is VVEAOMOQVXJPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S2/c1-19-12-5-4-10(8-13(12)20-2)22(17,18)14-7-6-11(9-14)21(3,15)16/h4-5,8,11H,6-7,9H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine has a molecular weight of 349.43 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine is sourced from PubChem (CID 90584724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).