(2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate

C13H15BrNO5S- — CID 2422378

IUPAC(2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C13H16BrNO5S/c1-2-20-11-6-5-9(14)8-12(11)21(18,19)15-7-3-4-10(15)13(16)17/h5-6,8,10H,2-4,7H2,1H3,(H,16,17)/p-1/t10-/m0/s1
InChIKeyJXWVHHGQVGPFLI-JTQLQIEISA-M
MW377.24 g/mol
LogP0.75
Rot. Bonds5

About (2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate

(2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2422378) has the molecular formula C13H15BrNO5S- and a molecular weight of 377.24 g/mol. Its IUPAC name is (2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2422378
Molecular FormulaC13H15BrNO5S-
Molecular Weight377.24 g/mol
Exact Mass375.99
IUPAC Name(2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C13H16BrNO5S/c1-2-20-11-6-5-9(14)8-12(11)21(18,19)15-7-3-4-10(15)13(16)17/h5-6,8,10H,2-4,7H2,1H3,(H,16,17)/p-1/t10-/m0/s1
InChIKeyJXWVHHGQVGPFLI-JTQLQIEISA-M
XLogP0.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2378712
(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine
CID 27211044
1-(5-bromo-2-ethoxyphenyl)sulfonylazetidin-3-amine
CID 65245008
1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 6735653
(2R)-1-[(4-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 122069680
(2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 42092272
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 4280017
1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79873730
1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine
CID 65450331
3-(5-bromo-2-ethoxyphenyl)sulfonyl-2-(2,5-dimethoxyphenyl)-1,3-thiazolidine
CID 122330380
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
CID 174820450
[1-[(4-ethoxy-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 128570491

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate (CID 2422378) is (2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate is CCOc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JXWVHHGQVGPFLI-JTQLQIEISA-M. The full InChI is InChI=1S/C13H16BrNO5S/c1-2-20-11-6-5-9(14)8-12(11)21(18,19)15-7-3-4-10(15)13(16)17/h5-6,8,10H,2-4,7H2,1H3,(H,16,17)/p-1/t10-/m0/s1.
What are the key properties of (2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
(2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 377.24 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2422378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).