2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid

C11H13F2NO4S — CID 64629535

IUPAC2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
SMILESCC(CS(C)(=O)=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C11H13F2NO4S/c1-6(5-19(2,17)18)14-10-3-7(11(15)16)8(12)4-9(10)13/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeyYRLGEGBKWXGOGR-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.51
Rot. Bonds5

About 2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid

2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid (PubChem CID 64629535) has the molecular formula C11H13F2NO4S and a molecular weight of 293.29 g/mol. Its IUPAC name is 2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
PubChem CID64629535
Molecular FormulaC11H13F2NO4S
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Name2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
SMILESCC(CS(C)(=O)=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C11H13F2NO4S/c1-6(5-19(2,17)18)14-10-3-7(11(15)16)8(12)4-9(10)13/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeyYRLGEGBKWXGOGR-UHFFFAOYSA-N
XLogP1.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183363
2-amino-5-(1-methylsulfonylpropan-2-ylamino)pyridine-4-carboxylic acid
CID 114195177
2,4-difluoro-5-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455459
2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid
CID 43737134
methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
CID 43731449
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
2,4-difluoro-5-(4-methylpentan-2-ylamino)benzamide
CID 43673793
5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid
CID 103513190
3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79672480
2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid
CID 62693985
2,4-difluoro-5-(heptan-2-ylamino)benzamide
CID 43673685

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
The IUPAC name of 2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid (CID 64629535) is 2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid is CC(CS(C)(=O)=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
The InChIKey is YRLGEGBKWXGOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4S/c1-6(5-19(2,17)18)14-10-3-7(11(15)16)8(12)4-9(10)13/h3-4,6,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid has a molecular weight of 293.29 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 64629535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).