4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid

C11H13FN2O4S — CID 113480302

IUPAC4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
SMILESCS(=O)CCNC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H13FN2O4S/c1-19(18)5-4-13-11(17)14-9-6-7(10(15)16)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyWGQJSYBLHBCSBI-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.02
Rot. Bonds5

About 4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid

4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid (PubChem CID 113480302) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
PubChem CID113480302
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC Name4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
SMILESCS(=O)CCNC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H13FN2O4S/c1-19(18)5-4-13-11(17)14-9-6-7(10(15)16)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyWGQJSYBLHBCSBI-UHFFFAOYSA-N
XLogP1.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 114004020
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
4-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480280
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461761
4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106404110
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
CID 62833957
5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
CID 113483228
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61202693
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid (CID 113480302) is 4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid is CS(=O)CCNC(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid?
The InChIKey is WGQJSYBLHBCSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c1-19(18)5-4-13-11(17)14-9-6-7(10(15)16)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid?
4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 113480302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).