4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid

C13H16BrNO5S — CID 65319120

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC3CCCC32)c(Br)o1
InChIInChI=1S/C13H16BrNO5S/c14-12-11(7-10(20-12)13(16)17)21(18,19)15-6-2-4-8-3-1-5-9(8)15/h7-9H,1-6H2,(H,16,17)
InChIKeyKSUZZVWBRITFSP-UHFFFAOYSA-N
MW378.24 g/mol
LogP2.69
Rot. Bonds3

About 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid

4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid (PubChem CID 65319120) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid
PubChem CID65319120
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC3CCCC32)c(Br)o1
InChIInChI=1S/C13H16BrNO5S/c14-12-11(7-10(20-12)13(16)17)21(18,19)15-6-2-4-8-3-1-5-9(8)15/h7-9H,1-6H2,(H,16,17)
InChIKeyKSUZZVWBRITFSP-UHFFFAOYSA-N
XLogP2.69
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid with MolForge

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Related Compounds

4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
CID 65319536
5-bromo-4-(2,6-dimethylmorpholin-4-yl)sulfonylfuran-2-carboxylic acid
CID 62804157
5-bromo-4-[cyclobutyl(methyl)sulfamoyl]furan-2-carboxylic acid
CID 104656520
5-bromo-4-[cyclopentyl(methyl)sulfamoyl]furan-2-carboxylic acid
CID 62803816
5-bromo-4-(3-carbamoylmorpholin-4-yl)sulfonylfuran-2-carboxylic acid
CID 83096729
5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid
CID 62804167
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 65207194
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
CID 114625833
5-bromo-4-(cyclohexylmethylsulfamoyl)furan-2-carboxylic acid
CID 62803810
5-bromo-4-(cyclopropylsulfamoyl)furan-2-carboxylic acid
CID 62803276
1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 47104020
5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 107215678

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid?
The IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid (CID 65319120) is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N2CCCC3CCCC32)c(Br)o1.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid?
The InChIKey is KSUZZVWBRITFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c14-12-11(7-10(20-12)13(16)17)21(18,19)15-6-2-4-8-3-1-5-9(8)15/h7-9H,1-6H2,(H,16,17).
What are the key properties of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid?
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid has a molecular weight of 378.24 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid is sourced from PubChem (CID 65319120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).