5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid

C12H15FN2O5S — CID 79846761

IUPAC5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
SMILESCN(CCS(C)(=O)=O)C(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H15FN2O5S/c1-15(5-6-21(2,19)20)12(18)14-10-4-3-8(13)7-9(10)11(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyIVDFHOKYDSQEMI-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.03
Rot. Bonds5

About 5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid

5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid (PubChem CID 79846761) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
PubChem CID79846761
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
SMILESCN(CCS(C)(=O)=O)C(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H15FN2O5S/c1-15(5-6-21(2,19)20)12(18)14-10-4-3-8(13)7-9(10)11(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyIVDFHOKYDSQEMI-UHFFFAOYSA-N
XLogP1.03
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61199857
2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 107796357
3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 79845706
2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid
CID 43359616
4-fluoro-2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81037873
4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62994916
2-[[butyl(cyclopropyl)carbamoyl]amino]-5-fluorobenzoic acid
CID 61443329
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid
CID 61199192
2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid
CID 43351263
5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid
CID 63699250
3-[(4-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid
CID 122095228
3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
CID 79863865

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid (CID 79846761) is 5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid is CN(CCS(C)(=O)=O)C(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid?
The InChIKey is IVDFHOKYDSQEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-15(5-6-21(2,19)20)12(18)14-10-4-3-8(13)7-9(10)11(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid?
5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 79846761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).