2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid

C12H11F2NO5S — CID 78910261

IUPAC2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C12H11F2NO5S/c13-12(14)21-8-4-2-1-3-6(8)10(18)15-7(11(19)20)5-9(16)17/h1-4,7,12H,5H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyHYRMRLFIEIASTI-UHFFFAOYSA-N
MW319.29 g/mol
LogP1.66
Rot. Bonds7

About 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid

2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid (PubChem CID 78910261) has the molecular formula C12H11F2NO5S and a molecular weight of 319.29 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid
PubChem CID78910261
Molecular FormulaC12H11F2NO5S
Molecular Weight319.29 g/mol
Exact Mass319.03
IUPAC Name2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C12H11F2NO5S/c13-12(14)21-8-4-2-1-3-6(8)10(18)15-7(11(19)20)5-9(16)17/h1-4,7,12H,5H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyHYRMRLFIEIASTI-UHFFFAOYSA-N
XLogP1.66
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 43387400
(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107823709
(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 54990748
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 43238819
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
(2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid
CID 119363699
N-(2-aminoethyl)-2-(difluoromethylsulfanyl)benzamide;hydrochloride
CID 119382897
6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid
CID 43091720
N-tert-butyl-2-(difluoromethylsulfanyl)benzamide
CID 60645913
(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 114004889
2-[(2-chloropyridine-3-carbonyl)amino]butanedioic acid
CID 103602693

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid (CID 78910261) is 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid is O=C(O)CC(NC(=O)c1ccccc1SC(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid?
The InChIKey is HYRMRLFIEIASTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO5S/c13-12(14)21-8-4-2-1-3-6(8)10(18)15-7(11(19)20)5-9(16)17/h1-4,7,12H,5H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid?
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid has a molecular weight of 319.29 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid is sourced from PubChem (CID 78910261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).