4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid

C10H9F2NO3S — CID 62865365

IUPAC4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid
SMILESCSCC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C10H9F2NO3S/c1-17-4-9(14)13-8-3-7(12)6(11)2-5(8)10(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyJVPVTQCPOHPQFM-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.96
Rot. Bonds4

About 4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid

4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid (PubChem CID 62865365) has the molecular formula C10H9F2NO3S and a molecular weight of 261.25 g/mol. Its IUPAC name is 4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid
PubChem CID62865365
Molecular FormulaC10H9F2NO3S
Molecular Weight261.25 g/mol
Exact Mass261.03
IUPAC Name4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid
SMILESCSCC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C10H9F2NO3S/c1-17-4-9(14)13-8-3-7(12)6(11)2-5(8)10(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyJVPVTQCPOHPQFM-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-difluoro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 62865537
2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid
CID 64679134
2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid
CID 62866271
4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid
CID 62866446
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 62865922
N-(4-bromo-2-fluoro-5-methylphenyl)-2-methylsulfanylacetamide
CID 130562660
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479
4,5-difluoro-2-hydrazinylbenzoic acid
CID 83235980
5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28779503
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid
CID 62865745

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid (CID 62865365) is 4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid is CSCC(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid?
The InChIKey is JVPVTQCPOHPQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3S/c1-17-4-9(14)13-8-3-7(12)6(11)2-5(8)10(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid?
4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid has a molecular weight of 261.25 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 62865365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).