1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate

C9H9BrNO4S2- — CID 4522839

IUPAC1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C([O-])C1CCCN1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C9H10BrNO4S2/c10-7-3-4-8(16-7)17(14,15)11-5-1-2-6(11)9(12)13/h3-4,6H,1-2,5H2,(H,12,13)/p-1
InChIKeyBPZROJBFWUPMAB-UHFFFAOYSA-M
MW339.21 g/mol
LogP0.41
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate

1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 4522839) has the molecular formula C9H9BrNO4S2- and a molecular weight of 339.21 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
PubChem CID4522839
Molecular FormulaC9H9BrNO4S2-
Molecular Weight339.21 g/mol
Exact Mass337.92
IUPAC Name1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C([O-])C1CCCN1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C9H10BrNO4S2/c10-7-3-4-8(16-7)17(14,15)11-5-1-2-6(11)9(12)13/h3-4,6H,1-2,5H2,(H,12,13)/p-1
InChIKeyBPZROJBFWUPMAB-UHFFFAOYSA-M
XLogP0.41
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 43043075
(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 7063076
(2R)-1-(5-bromothiophen-2-yl)sulfonyl-N-propylpyrrolidine-2-carboxamide
CID 32836178
1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 24627635
1-(5-bromothiophen-2-yl)sulfonyl-N'-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide
CID 24665031
1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 24627371
1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3622357
2-(3-bromophenyl)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine
CID 63422446
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 25493284
1-(5-bromothiophen-2-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 24627526
4-(5-bromothiophen-2-yl)sulfonyl-N-cyclopropylmorpholine-3-carboxamide
CID 83105167
(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 94917781

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate (CID 4522839) is 1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate is O=C([O-])C1CCCN1S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is BPZROJBFWUPMAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10BrNO4S2/c10-7-3-4-8(16-7)17(14,15)11-5-1-2-6(11)9(12)13/h3-4,6H,1-2,5H2,(H,12,13)/p-1.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 339.21 g/mol, XLogP of 0.41, 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)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 4522839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).