2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid

C12H15FN2O5S — CID 107796357

IUPAC2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
SMILESCN(CCS(C)(=O)=O)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H15FN2O5S/c1-15(5-6-21(2,19)20)12(18)14-8-3-4-9(11(16)17)10(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVKEKPAFEQSIQAR-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.03
Rot. Bonds5

About 2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid

2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid (PubChem CID 107796357) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
PubChem CID107796357
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
SMILESCN(CCS(C)(=O)=O)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H15FN2O5S/c1-15(5-6-21(2,19)20)12(18)14-8-3-4-9(11(16)17)10(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVKEKPAFEQSIQAR-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

4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid
CID 107796340
5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 79846761
2-fluoro-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 107795694
2-fluoro-4-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 107796472
3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
CID 79863865
3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
CID 78924912
2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid
CID 107796183
4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796201
2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 107796316
2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid
CID 107796209
4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
CID 107795716

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid (CID 107796357) is 2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid is CN(CCS(C)(=O)=O)C(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid?
The InChIKey is VKEKPAFEQSIQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-15(5-6-21(2,19)20)12(18)14-8-3-4-9(11(16)17)10(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid?
2-fluoro-4-[[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 2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 107796357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).