5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid

C11H8BrFN2O5S — CID 43323099

IUPAC5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
SMILESN#CCNC(=O)CS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C11H8BrFN2O5S/c12-6-3-7(11(17)18)10(13)8(4-6)21(19,20)5-9(16)15-2-1-14/h3-4H,2,5H2,(H,15,16)(H,17,18)
InChIKeyMVTNZNOOTAIJGK-UHFFFAOYSA-N
MW379.16 g/mol
LogP0.70
Rot. Bonds5

About 5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid

5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid (PubChem CID 43323099) has the molecular formula C11H8BrFN2O5S and a molecular weight of 379.16 g/mol. Its IUPAC name is 5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
PubChem CID43323099
Molecular FormulaC11H8BrFN2O5S
Molecular Weight379.16 g/mol
Exact Mass377.93
IUPAC Name5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
SMILESN#CCNC(=O)CS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C11H8BrFN2O5S/c12-6-3-7(11(17)18)10(13)8(4-6)21(19,20)5-9(16)15-2-1-14/h3-4H,2,5H2,(H,15,16)(H,17,18)
InChIKeyMVTNZNOOTAIJGK-UHFFFAOYSA-N
XLogP0.70
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid
CID 43323721
5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60915571
5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid
CID 79173266
5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid
CID 43323095
2-chloro-5-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43141007
2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090386
5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid
CID 61345012
5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid
CID 65458774
5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 43665893
5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858121
5-bromo-2-fluoro-3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215547
5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323078

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid (CID 43323099) is 5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid is N#CCNC(=O)CS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F.
What is the InChIKey of 5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is MVTNZNOOTAIJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O5S/c12-6-3-7(11(17)18)10(13)8(4-6)21(19,20)5-9(16)15-2-1-14/h3-4H,2,5H2,(H,15,16)(H,17,18).
What are the key properties of 5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 379.16 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 43323099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).