N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide

C21H18F2N2O2S — CID 69013689

IUPACN-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccccc2CNc2ccc(F)c(F)c2O)cc1
InChIInChI=1S/C21H18F2N2O2S/c1-13(26)25-15-6-8-16(9-7-15)28-19-5-3-2-4-14(19)12-24-18-11-10-17(22)20(23)21(18)27/h2-11,24,27H,12H2,1H3,(H,25,26)
InChIKeySYMAVFAQFXORDA-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.39
Rot. Bonds6

About N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide

N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide (PubChem CID 69013689) has the molecular formula C21H18F2N2O2S and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
PubChem CID69013689
Molecular FormulaC21H18F2N2O2S
Molecular Weight400.45 g/mol
Exact Mass400.11
IUPAC NameN-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccccc2CNc2ccc(F)c(F)c2O)cc1
InChIInChI=1S/C21H18F2N2O2S/c1-13(26)25-15-6-8-16(9-7-15)28-19-5-3-2-4-14(19)12-24-18-11-10-17(22)20(23)21(18)27/h2-11,24,27H,12H2,1H3,(H,25,26)
InChIKeySYMAVFAQFXORDA-UHFFFAOYSA-N
XLogP5.39
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
CID 69011245
2-[2-(4-acetamidophenyl)sulfanylphenyl]acetic acid
CID 23967352
2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol
CID 69009203
3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid
CID 158911554
4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
CID 58828939
2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-nitrosophenol
CID 142879648
N-[4-[(2,3-difluorophenyl)methylsulfanyl]phenyl]acetamide
CID 26301339
1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone
CID 173221471
N-[2-[(4-chloro-2-fluoroanilino)methyl]phenyl]acetamide
CID 66387469
N-[5-[(2,3-difluorophenyl)methylamino]-2-fluorophenyl]acetamide
CID 63667393
2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
CID 161445343
N-[2-[(3,4-difluoroanilino)methyl]phenyl]acetamide
CID 66385222

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide (CID 69013689) is N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2ccccc2CNc2ccc(F)c(F)c2O)cc1.
What is the InChIKey of N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide?
The InChIKey is SYMAVFAQFXORDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2S/c1-13(26)25-15-6-8-16(9-7-15)28-19-5-3-2-4-14(19)12-24-18-11-10-17(22)20(23)21(18)27/h2-11,24,27H,12H2,1H3,(H,25,26).
What are the key properties of N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide?
N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide has a molecular weight of 400.45 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 69013689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).