4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

C13H16BrNO5S — CID 114797323

IUPAC4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)N2CCC(CCO)C2)c1
InChIInChI=1S/C13H16BrNO5S/c14-11-2-1-10(13(17)18)7-12(11)21(19,20)15-5-3-9(8-15)4-6-16/h1-2,7,9,16H,3-6,8H2,(H,17,18)
InChIKeyLZYQBCFVMCWJQY-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.54
Rot. Bonds5

About 4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 114797323) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID114797323
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)N2CCC(CCO)C2)c1
InChIInChI=1S/C13H16BrNO5S/c14-11-2-1-10(13(17)18)7-12(11)21(19,20)15-5-3-9(8-15)4-6-16/h1-2,7,9,16H,3-6,8H2,(H,17,18)
InChIKeyLZYQBCFVMCWJQY-UHFFFAOYSA-N
XLogP1.54
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 55133099
4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 94895660
3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 115965059
4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 62936223
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 114797281
4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 107814374
2-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744856
4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 64569842
1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030797
2-[1-(2-amino-4-chlorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796780
2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796776
3-bromo-4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748535

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (CID 114797323) is 4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)N2CCC(CCO)C2)c1.
What is the InChIKey of 4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is LZYQBCFVMCWJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c14-11-2-1-10(13(17)18)7-12(11)21(19,20)15-5-3-9(8-15)4-6-16/h1-2,7,9,16H,3-6,8H2,(H,17,18).
What are the key properties of 4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 114797323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).