4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid

C9H11BrN2O4S2 — CID 55029547

IUPAC4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid
SMILESNC1CCN(S(=O)(=O)c2cc(C(=O)O)sc2Br)C1
InChIInChI=1S/C9H11BrN2O4S2/c10-8-7(3-6(17-8)9(13)14)18(15,16)12-2-1-5(11)4-12/h3,5H,1-2,4,11H2,(H,13,14)
InChIKeyAQYUNDFOEODQJH-UHFFFAOYSA-N
MW355.24 g/mol
LogP0.93
Rot. Bonds3

About 4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid

4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid (PubChem CID 55029547) has the molecular formula C9H11BrN2O4S2 and a molecular weight of 355.24 g/mol. Its IUPAC name is 4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid
PubChem CID55029547
Molecular FormulaC9H11BrN2O4S2
Molecular Weight355.24 g/mol
Exact Mass353.93
IUPAC Name4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid
SMILESNC1CCN(S(=O)(=O)c2cc(C(=O)O)sc2Br)C1
InChIInChI=1S/C9H11BrN2O4S2/c10-8-7(3-6(17-8)9(13)14)18(15,16)12-2-1-5(11)4-12/h3,5H,1-2,4,11H2,(H,13,14)
InChIKeyAQYUNDFOEODQJH-UHFFFAOYSA-N
XLogP0.93
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
CID 43173264
methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 37476994
methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43589659
5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 102888695
5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid
CID 63764566
5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43362507
methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate
CID 115312587
4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107215064
4-(3-aminopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 55248008
(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962586
5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43266325
5-bromo-4-(2,2-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43592596

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid?
The IUPAC name of 4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid (CID 55029547) is 4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid.
What is the SMILES notation for 4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid?
The canonical SMILES for 4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid is NC1CCN(S(=O)(=O)c2cc(C(=O)O)sc2Br)C1.
What is the InChIKey of 4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid?
The InChIKey is AQYUNDFOEODQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4S2/c10-8-7(3-6(17-8)9(13)14)18(15,16)12-2-1-5(11)4-12/h3,5H,1-2,4,11H2,(H,13,14).
What are the key properties of 4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid?
4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid has a molecular weight of 355.24 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid is sourced from PubChem (CID 55029547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).