3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide

C18H22N2O6S2 — CID 25472243

IUPAC3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
SMILESCOc1ccc([C@H]2CCCN2S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1OC
InChIInChI=1S/C18H22N2O6S2/c1-25-17-9-8-13(11-18(17)26-2)16-7-4-10-20(16)28(23,24)15-6-3-5-14(12-15)27(19,21)22/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H2,19,21,22)/t16-/m1/s1
InChIKeyULTZCFXMQYWGDA-MRXNPFEDSA-N
MW426.52 g/mol
LogP1.88
Rot. Bonds6

About 3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide

3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 25472243) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID25472243
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Name3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
SMILESCOc1ccc([C@H]2CCCN2S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1OC
InChIInChI=1S/C18H22N2O6S2/c1-25-17-9-8-13(11-18(17)26-2)16-7-4-10-20(16)28(23,24)15-6-3-5-14(12-15)27(19,21)22/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H2,19,21,22)/t16-/m1/s1
InChIKeyULTZCFXMQYWGDA-MRXNPFEDSA-N
XLogP1.88
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)sulfonyl-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 18146774
3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 30287737
(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 25472225
2-(3,4-dimethoxyphenyl)-1-(4-propylphenyl)sulfonylpyrrolidine
CID 18146777
(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
CID 95079108
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 17490293
3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 24525744
(2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 129376938
(2R)-1-(3-sulfamoylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78920787

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of 3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide (CID 25472243) is 3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for 3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide is COc1ccc([C@H]2CCCN2S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1OC.
What is the InChIKey of 3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is ULTZCFXMQYWGDA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-25-17-9-8-13(11-18(17)26-2)16-7-4-10-20(16)28(23,24)15-6-3-5-14(12-15)27(19,21)22/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H2,19,21,22)/t16-/m1/s1.
What are the key properties of 3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 426.52 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 25472243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).