1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine

C16H19NO3S2 — CID 131703855

IUPAC1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC(c2cccs2)C1
InChIInChI=1S/C16H19NO3S2/c1-12-5-6-14(20-2)16(10-12)22(18,19)17-8-7-13(11-17)15-4-3-9-21-15/h3-6,9-10,13H,7-8,11H2,1-2H3
InChIKeyVHWAYAQUBFXOLZ-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.24
Rot. Bonds4

About 1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine

1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine (PubChem CID 131703855) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine
PubChem CID131703855
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Name1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC(c2cccs2)C1
InChIInChI=1S/C16H19NO3S2/c1-12-5-6-14(20-2)16(10-12)22(18,19)17-8-7-13(11-17)15-4-3-9-21-15/h3-6,9-10,13H,7-8,11H2,1-2H3
InChIKeyVHWAYAQUBFXOLZ-UHFFFAOYSA-N
XLogP3.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylpiperidine
CID 90522191
4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]pyridine
CID 99844527
1-(3-methoxyphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine
CID 131703854
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633037
(3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135093155
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane
CID 90630429
2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 8800412
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43589701
3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 129417204

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine (CID 131703855) is 1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine is COc1ccc(C)cc1S(=O)(=O)N1CCC(c2cccs2)C1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine?
The InChIKey is VHWAYAQUBFXOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-12-5-6-14(20-2)16(10-12)22(18,19)17-8-7-13(11-17)15-4-3-9-21-15/h3-6,9-10,13H,7-8,11H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine?
1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine has a molecular weight of 337.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine is sourced from PubChem (CID 131703855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).