4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid

C13H16FNO4S2 — CID 167956872

IUPAC4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(NS(=O)(=O)c3ccc(F)s3)(CC1)CC2
InChIInChI=1S/C13H16FNO4S2/c14-9-1-2-10(20-9)21(18,19)15-13-6-3-12(4-7-13,5-8-13)11(16)17/h1-2,15H,3-8H2,(H,16,17)
InChIKeyNFQSKDBHEIAYAS-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.34
Rot. Bonds4

About 4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 167956872) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID167956872
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(NS(=O)(=O)c3ccc(F)s3)(CC1)CC2
InChIInChI=1S/C13H16FNO4S2/c14-9-1-2-10(20-9)21(18,19)15-13-6-3-12(4-7-13,5-8-13)11(16)17/h1-2,15H,3-8H2,(H,16,17)
InChIKeyNFQSKDBHEIAYAS-UHFFFAOYSA-N
XLogP2.34
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

N-(4-acetylphenyl)-5-fluorothiophene-2-sulfonamide
CID 91969494
3-[(5-cyanothiophen-2-yl)sulfonylamino]oxolane-3-carboxylic acid
CID 106265659
N-[1-(hydroxymethyl)cyclopentyl]-5-methylthiophene-2-sulfonamide
CID 55082164
1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61454521
N-(1-adamantyl)-5-cyanothiophene-2-sulfonamide
CID 106266905
N-(2-ethyl-6-methylphenyl)-5-fluorothiophene-2-sulfonamide
CID 91969496
N-(3-ethyl-1-hydroxypentan-2-yl)-5-fluorothiophene-2-sulfonamide
CID 22500717
5-fluoro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide
CID 11303371
5-chloro-N-[1-(4-fluorophenyl)cyclopropyl]thiophene-2-sulfonamide
CID 16674138
N-(2,4-dimethylphenyl)-5-fluorothiophene-2-sulfonamide
CID 91969488
N-(2,3-dichlorophenyl)-5-fluorothiophene-2-sulfonamide
CID 91969516
methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate
CID 31854379

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 167956872) is 4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(NS(=O)(=O)c3ccc(F)s3)(CC1)CC2.
What is the InChIKey of 4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is NFQSKDBHEIAYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S2/c14-9-1-2-10(20-9)21(18,19)15-13-6-3-12(4-7-13,5-8-13)11(16)17/h1-2,15H,3-8H2,(H,16,17).
What are the key properties of 4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluorothiophen-2-yl)sulfonylamino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 167956872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).