4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid

C13H15F2NO4S — CID 106155652

IUPAC4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
SMILESCSC(CO)C(C)NC(=O)c1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H15F2NO4S/c1-6(11(5-17)21-2)16-12(18)7-3-9(14)10(15)4-8(7)13(19)20/h3-4,6,11,17H,5H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyUESQZUARJYISFI-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.51
Rot. Bonds6

About 4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid

4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid (PubChem CID 106155652) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
PubChem CID106155652
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
SMILESCSC(CO)C(C)NC(=O)c1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H15F2NO4S/c1-6(11(5-17)21-2)16-12(18)7-3-9(14)10(15)4-8(7)13(19)20/h3-4,6,11,17H,5H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyUESQZUARJYISFI-UHFFFAOYSA-N
XLogP1.51
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4,5-tetrafluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103867152
4-chloro-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798690
5-bromo-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 113264436
5-amino-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methylbenzamide
CID 106152505
2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 106156047
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,5-dimethylthiophene-3-carboxamide
CID 103798853
2,5-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)thiophene-3-carboxamide
CID 103798696
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid
CID 106155702
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide
CID 114152245
1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442910
5-bromo-2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798744
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103801419

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid (CID 106155652) is 4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid is CSC(CO)C(C)NC(=O)c1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid?
The InChIKey is UESQZUARJYISFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-6(11(5-17)21-2)16-12(18)7-3-9(14)10(15)4-8(7)13(19)20/h3-4,6,11,17H,5H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid?
4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid has a molecular weight of 319.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 106155652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).