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

C12H16FNO4S — CID 79859341

IUPAC5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid
SMILESCN(CCS(C)(=O)=O)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-14(5-6-19(2,17)18)8-9-3-4-10(13)7-11(9)12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyHPQCNDDLGBIJFS-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.00
Rot. Bonds6

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

5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid (PubChem CID 79859341) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid
PubChem CID79859341
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid
SMILESCN(CCS(C)(=O)=O)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-14(5-6-19(2,17)18)8-9-3-4-10(13)7-11(9)12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyHPQCNDDLGBIJFS-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Pentylsulfonylamino)methyl]benzoic acid
CID 44140253
2-[(Nonylsulfonylamino)methyl]benzoic acid
CID 44140254
(2-Methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
CID 166437057
Methyl 5-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 56789673
4-Fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid
CID 53803922
2-[[Methyl(methylsulfonyl)amino]methyl]-4-(trifluoromethyl)benzoic acid
CID 53813965
4-Fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid
CID 57039326
3,4-Difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid
CID 57138773
Methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 57247339
Methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 57257117
2-[(Dimethylamino)methyl]-5-fluorobenzoic acid
CID 63289697
3-Fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid
CID 87883145

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid (CID 79859341) is 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid is CN(CCS(C)(=O)=O)Cc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid?
The InChIKey is HPQCNDDLGBIJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-14(5-6-19(2,17)18)8-9-3-4-10(13)7-11(9)12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid?
5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 79859341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).