(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid

C9H10BrNO4S2 — CID 94917781

IUPAC(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C9H10BrNO4S2/c10-7-1-2-8(16-7)17(14,15)11-4-3-6(5-11)9(12)13/h1-2,6H,3-5H2,(H,12,13)/t6-/m0/s1
InChIKeyLHLLIDOLJRHXPM-LURJTMIESA-N
MW340.22 g/mol
LogP1.61
Rot. Bonds3

About (3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid

(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 94917781) has the molecular formula C9H10BrNO4S2 and a molecular weight of 340.22 g/mol. Its IUPAC name is (3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID94917781
Molecular FormulaC9H10BrNO4S2
Molecular Weight340.22 g/mol
Exact Mass338.92
IUPAC Name(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C9H10BrNO4S2/c10-7-1-2-8(16-7)17(14,15)11-4-3-6(5-11)9(12)13/h1-2,6H,3-5H2,(H,12,13)/t6-/m0/s1
InChIKeyLHLLIDOLJRHXPM-LURJTMIESA-N
XLogP1.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105498
1-(5-bromothiophen-2-yl)sulfonyl-3,4-dimethylpiperidine
CID 115872296
ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
CID 1006699
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 124517195
N-(4-bromophenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 3640172
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 78838767
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253
1-(5-bromothiophen-2-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 51143852
1-(5-bromothiophen-2-yl)sulfonyl-N-phenyl-N-propan-2-ylpiperidine-4-carboxamide
CID 55919570

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid (CID 94917781) is (3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(S(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of (3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is LHLLIDOLJRHXPM-LURJTMIESA-N. The full InChI is InChI=1S/C9H10BrNO4S2/c10-7-1-2-8(16-7)17(14,15)11-4-3-6(5-11)9(12)13/h1-2,6H,3-5H2,(H,12,13)/t6-/m0/s1.
What are the key properties of (3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid?
(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94917781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).