2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C13H15BrN2O4S — CID 104985857

IUPAC2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1S(=O)(=O)c1cncc(Br)c1
InChIInChI=1S/C13H15BrN2O4S/c14-9-4-10(6-15-5-9)21(19,20)16-7-8-2-1-3-11(8)12(16)13(17)18/h4-6,8,11-12H,1-3,7H2,(H,17,18)
InChIKeyGSRHXJJOGOZEGN-UHFFFAOYSA-N
MW375.24 g/mol
LogP1.72
Rot. Bonds3

About 2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 104985857) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID104985857
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1S(=O)(=O)c1cncc(Br)c1
InChIInChI=1S/C13H15BrN2O4S/c14-9-4-10(6-15-5-9)21(19,20)16-7-8-2-1-3-11(8)12(16)13(17)18/h4-6,8,11-12H,1-3,7H2,(H,17,18)
InChIKeyGSRHXJJOGOZEGN-UHFFFAOYSA-N
XLogP1.72
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 104985871
[(2S)-1-[(5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]methanol
CID 66260969
2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid
CID 64617835
3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66370500
3-[(5-bromo-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042579
2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 104985893
3-bromo-5-[2-(chloromethyl)piperidin-1-yl]sulfonylpyridine
CID 63397000
3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylpyridine
CID 63175235
3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine
CID 64598277
[4-[(5-bromo-3-pyridinyl)sulfonyl]morpholin-2-yl]methanol
CID 81218928
1-[1-[(5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62889438
2-butylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 104985862

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 104985857) is 2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1S(=O)(=O)c1cncc(Br)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is GSRHXJJOGOZEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c14-9-4-10(6-15-5-9)21(19,20)16-7-8-2-1-3-11(8)12(16)13(17)18/h4-6,8,11-12H,1-3,7H2,(H,17,18).
What are the key properties of 2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 375.24 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 104985857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).