(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine

C16H19NO4S2 — CID 26821437

IUPAC(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccs2)cc1OC
InChIInChI=1S/C16H19NO4S2/c1-20-14-8-7-12(11-15(14)21-2)23(18,19)17-9-3-5-13(17)16-6-4-10-22-16/h4,6-8,10-11,13H,3,5,9H2,1-2H3/t13-/m0/s1
InChIKeyWKWDJVADUYVDMM-ZDUSSCGKSA-N
MW353.47 g/mol
LogP3.29
Rot. Bonds5

About (2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine

(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine (PubChem CID 26821437) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine.

Molecular Properties

Compound Name(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
PubChem CID26821437
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccs2)cc1OC
InChIInChI=1S/C16H19NO4S2/c1-20-14-8-7-12(11-15(14)21-2)23(18,19)17-9-3-5-13(17)16-6-4-10-22-16/h4,6-8,10-11,13H,3,5,9H2,1-2H3/t13-/m0/s1
InChIKeyWKWDJVADUYVDMM-ZDUSSCGKSA-N
XLogP3.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
1-(3-fluorophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 18170893
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-2-thiophen-2-ylpyrrolidine
CID 134035739
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 51883239
4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 47001516
1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 43001355
3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 26947446
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926545
1-(benzenesulfonyl)-2-thiophen-2-ylazepane
CID 22586782
5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 92732059
(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
CID 95079108
3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92894002

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine?
The IUPAC name of (2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine (CID 26821437) is (2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine.
What is the SMILES notation for (2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine?
The canonical SMILES for (2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine is COc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccs2)cc1OC.
What is the InChIKey of (2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine?
The InChIKey is WKWDJVADUYVDMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-20-14-8-7-12(11-15(14)21-2)23(18,19)17-9-3-5-13(17)16-6-4-10-22-16/h4,6-8,10-11,13H,3,5,9H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine?
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine has a molecular weight of 353.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine is sourced from PubChem (CID 26821437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).