1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine

C9H12BrNO4S3 — CID 71805556

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C9H12BrNO4S3/c1-17(12,13)7-4-5-11(6-7)18(14,15)9-3-2-8(10)16-9/h2-3,7H,4-6H2,1H3
InChIKeyHVDXXTGAGLZHCJ-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.32
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine

1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine (PubChem CID 71805556) has the molecular formula C9H12BrNO4S3 and a molecular weight of 374.30 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine
PubChem CID71805556
Molecular FormulaC9H12BrNO4S3
Molecular Weight374.30 g/mol
Exact Mass372.91
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C9H12BrNO4S3/c1-17(12,13)7-4-5-11(6-7)18(14,15)9-3-2-8(10)16-9/h2-3,7H,4-6H2,1H3
InChIKeyHVDXXTGAGLZHCJ-UHFFFAOYSA-N
XLogP1.32
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine (CID 71805556) is 1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine is CS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine?
The InChIKey is HVDXXTGAGLZHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO4S3/c1-17(12,13)7-4-5-11(6-7)18(14,15)9-3-2-8(10)16-9/h2-3,7H,4-6H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine?
1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine has a molecular weight of 374.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine is sourced from PubChem (CID 71805556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).