2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid

C13H14FNO5S — CID 81426865

IUPAC2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
SMILESC=CCNC(=O)CS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1
InChIInChI=1S/C13H14FNO5S/c1-3-4-15-11(16)7-21(19,20)9-5-8(2)12(14)10(6-9)13(17)18/h3,5-6H,1,4,7H2,2H3,(H,15,16)(H,17,18)
InChIKeyPXXIHVWKPJYHER-UHFFFAOYSA-N
MW315.32 g/mol
LogP0.91
Rot. Bonds6

About 2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid

2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid (PubChem CID 81426865) has the molecular formula C13H14FNO5S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
PubChem CID81426865
Molecular FormulaC13H14FNO5S
Molecular Weight315.32 g/mol
Exact Mass315.06
IUPAC Name2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
SMILESC=CCNC(=O)CS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1
InChIInChI=1S/C13H14FNO5S/c1-3-4-15-11(16)7-21(19,20)9-5-8(2)12(14)10(6-9)13(17)18/h3,5-6H,1,4,7H2,2H3,(H,15,16)(H,17,18)
InChIKeyPXXIHVWKPJYHER-UHFFFAOYSA-N
XLogP0.91
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
CID 81444439
2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 81426868
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid
CID 81434807
5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 43140723
2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616539
2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid
CID 81435096
2-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435612
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
CID 107316643

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid (CID 81426865) is 2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid is C=CCNC(=O)CS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid?
The InChIKey is PXXIHVWKPJYHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5S/c1-3-4-15-11(16)7-21(19,20)9-5-8(2)12(14)10(6-9)13(17)18/h3,5-6H,1,4,7H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid?
2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid has a molecular weight of 315.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid is sourced from PubChem (CID 81426865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).