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

C13H19NO5S — CID 108781072

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(OC)C2)cc1OC
InChIInChI=1S/C13H19NO5S/c1-17-10-6-7-14(9-10)20(15,16)11-4-5-12(18-2)13(8-11)19-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyZAGTZZRXDUWWCL-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.11
Rot. Bonds5

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

1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine (PubChem CID 108781072) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
PubChem CID108781072
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(OC)C2)cc1OC
InChIInChI=1S/C13H19NO5S/c1-17-10-6-7-14(9-10)20(15,16)11-4-5-12(18-2)13(8-11)19-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyZAGTZZRXDUWWCL-UHFFFAOYSA-N
XLogP1.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531339
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584724
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585253
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396998
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine
CID 171593389
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine (CID 108781072) is 1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine is COc1ccc(S(=O)(=O)N2CCC(OC)C2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine?
The InChIKey is ZAGTZZRXDUWWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-17-10-6-7-14(9-10)20(15,16)11-4-5-12(18-2)13(8-11)19-3/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine?
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine has a molecular weight of 301.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine is sourced from PubChem (CID 108781072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).