3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine

C19H21NO6S — CID 110603906

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3ccc4c(c3)OCO4)C2)c(OC)c1
InChIInChI=1S/C19H21NO6S/c1-23-15-4-6-19(18(10-15)24-2)27(21,22)20-8-7-14(11-20)13-3-5-16-17(9-13)26-12-25-16/h3-6,9-10,14H,7-8,11-12H2,1-2H3
InChIKeyMXLHMIRIAIVCIX-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.61
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine

3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine (PubChem CID 110603906) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine
PubChem CID110603906
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3ccc4c(c3)OCO4)C2)c(OC)c1
InChIInChI=1S/C19H21NO6S/c1-23-15-4-6-19(18(10-15)24-2)27(21,22)20-8-7-14(11-20)13-3-5-16-17(9-13)26-12-25-16/h3-6,9-10,14H,7-8,11-12H2,1-2H3
InChIKeyMXLHMIRIAIVCIX-UHFFFAOYSA-N
XLogP2.61
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine
CID 94919311
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084274
(3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine
CID 100719827
methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate
CID 100719993
(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine
CID 94929661
4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole
CID 91630785
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147234
[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605335
4-(2,4-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 19682685
2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 90542567
1-(2,4-dimethoxyphenyl)sulfonyl-N,N-dimethylpiperidine-4-carboxamide
CID 110350848
1-cyclopropyl-4-(2,4-dimethoxyphenyl)sulfonylpiperazine
CID 110708580

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine (CID 110603906) is 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine is COc1ccc(S(=O)(=O)N2CCC(c3ccc4c(c3)OCO4)C2)c(OC)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine?
The InChIKey is MXLHMIRIAIVCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-23-15-4-6-19(18(10-15)24-2)27(21,22)20-8-7-14(11-20)13-3-5-16-17(9-13)26-12-25-16/h3-6,9-10,14H,7-8,11-12H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine?
3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine has a molecular weight of 391.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 110603906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).