[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium

C13H19F2N2O2S+ — CID 2425771

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium
SMILESCOC[C@@H](C)[NH2+]CC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H18F2N2O2S/c1-9(8-19-2)16-7-12(18)17-10-3-5-11(6-4-10)20-13(14)15/h3-6,9,13,16H,7-8H2,1-2H3,(H,17,18)/p+1/t9-/m1/s1
InChIKeyVBQDOYBKQAXTPR-SECBINFHSA-O
MW305.37 g/mol
LogP1.54
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium (PubChem CID 2425771) has the molecular formula C13H19F2N2O2S+ and a molecular weight of 305.37 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium
PubChem CID2425771
Molecular FormulaC13H19F2N2O2S+
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium
SMILESCOC[C@@H](C)[NH2+]CC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H18F2N2O2S/c1-9(8-19-2)16-7-12(18)17-10-3-5-11(6-4-10)20-13(14)15/h3-6,9,13,16H,7-8H2,1-2H3,(H,17,18)/p+1/t9-/m1/s1
InChIKeyVBQDOYBKQAXTPR-SECBINFHSA-O
XLogP1.54
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium (CID 2425771) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium is COC[C@@H](C)[NH2+]CC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium?
The InChIKey is VBQDOYBKQAXTPR-SECBINFHSA-O. The full InChI is InChI=1S/C13H18F2N2O2S/c1-9(8-19-2)16-7-12(18)17-10-3-5-11(6-4-10)20-13(14)15/h3-6,9,13,16H,7-8H2,1-2H3,(H,17,18)/p+1/t9-/m1/s1.
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium has a molecular weight of 305.37 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2R)-1-methoxypropan-2-yl]azanium is sourced from PubChem (CID 2425771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).