2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid

C11H11F2NO3S — CID 43239805

IUPAC2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccccc1SC(F)F
InChIInChI=1S/C11H11F2NO3S/c1-14(6-9(15)16)10(17)7-4-2-3-5-8(7)18-11(12)13/h2-5,11H,6H2,1H3,(H,15,16)
InChIKeyNSLVHMPFALBEMV-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.16
Rot. Bonds5

About 2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid

2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid (PubChem CID 43239805) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid
PubChem CID43239805
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccccc1SC(F)F
InChIInChI=1S/C11H11F2NO3S/c1-14(6-9(15)16)10(17)7-4-2-3-5-8(7)18-11(12)13/h2-5,11H,6H2,1H3,(H,15,16)
InChIKeyNSLVHMPFALBEMV-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 43655584
2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 107434815
2-(difluoromethylsulfanyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 18189532
2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 119954391
2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid
CID 18717050
2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid
CID 82179366
2-[(3-fluoro-2-methylbenzoyl)-methylamino]acetic acid
CID 122107124
2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119185968
2-amino-1-[2-(difluoromethylsulfanyl)phenyl]ethanone
CID 117309153
6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid
CID 43091720
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid
CID 78910261
2-[2-(dimethylamino)ethyl-(2-methylsulfanylbenzoyl)amino]acetic acid
CID 107424030

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid (CID 43239805) is 2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1ccccc1SC(F)F.
What is the InChIKey of 2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid?
The InChIKey is NSLVHMPFALBEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c1-14(6-9(15)16)10(17)7-4-2-3-5-8(7)18-11(12)13/h2-5,11H,6H2,1H3,(H,15,16).
What are the key properties of 2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid?
2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid has a molecular weight of 275.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 43239805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).