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

C21H19FN2O2S — CID 69011245

IUPACN-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccccc2CNc2cccc(F)c2O)cc1
InChIInChI=1S/C21H19FN2O2S/c1-14(25)24-16-9-11-17(12-10-16)27-20-8-3-2-5-15(20)13-23-19-7-4-6-18(22)21(19)26/h2-12,23,26H,13H2,1H3,(H,24,25)
InChIKeyDVMWSJKIDTYDKS-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.25
Rot. Bonds6

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

N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide (PubChem CID 69011245) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
PubChem CID69011245
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC NameN-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccccc2CNc2cccc(F)c2O)cc1
InChIInChI=1S/C21H19FN2O2S/c1-14(25)24-16-9-11-17(12-10-16)27-20-8-3-2-5-15(20)13-23-19-7-4-6-18(22)21(19)26/h2-12,23,26H,13H2,1H3,(H,24,25)
InChIKeyDVMWSJKIDTYDKS-UHFFFAOYSA-N
XLogP5.25
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.25
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-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
CID 69013689
2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol
CID 69009203
2-[2-(4-acetamidophenyl)sulfanylphenyl]acetic acid
CID 23967352
3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid
CID 158911554
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
4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
CID 58828939
N-[4-[(2,3-difluorophenyl)methylsulfanyl]phenyl]acetamide
CID 26301339
N-[2-(4-fluorophenyl)sulfanylphenyl]acetamide
CID 58015270
2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-nitrosophenol
CID 142879648
N-[4-[(3-fluoro-2-hydroxyphenyl)methylamino]phenyl]propanamide
CID 115951328
N-[2-[(4-chloro-2-fluoroanilino)methyl]phenyl]acetamide
CID 66387469
2-(4-acetamidophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 2537006

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide (CID 69011245) is N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2ccccc2CNc2cccc(F)c2O)cc1.
What is the InChIKey of N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide?
The InChIKey is DVMWSJKIDTYDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-14(25)24-16-9-11-17(12-10-16)27-20-8-3-2-5-15(20)13-23-19-7-4-6-18(22)21(19)26/h2-12,23,26H,13H2,1H3,(H,24,25).
What are the key properties of N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide?
N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide has a molecular weight of 382.46 g/mol, XLogP of 5.25, 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-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 69011245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).