3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide

C17H17F3N2O3S — CID 23504105

IUPAC3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide
SMILESCSCc1ccc(Nc2c(C(=O)NOCCO)ccc(F)c2F)c(F)c1
InChIInChI=1S/C17H17F3N2O3S/c1-26-9-10-2-5-14(13(19)8-10)21-16-11(3-4-12(18)15(16)20)17(24)22-25-7-6-23/h2-5,8,21,23H,6-7,9H2,1H3,(H,22,24)
InChIKeyIDIAJPDGCLMUKT-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.36
Rot. Bonds8

About 3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide

3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide (PubChem CID 23504105) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is 3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide
PubChem CID23504105
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide
SMILESCSCc1ccc(Nc2c(C(=O)NOCCO)ccc(F)c2F)c(F)c1
InChIInChI=1S/C17H17F3N2O3S/c1-26-9-10-2-5-14(13(19)8-10)21-16-11(3-4-12(18)15(16)20)17(24)22-25-7-6-23/h2-5,8,21,23H,6-7,9H2,1H3,(H,22,24)
InChIKeyIDIAJPDGCLMUKT-UHFFFAOYSA-N
XLogP3.36
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260
3,4-difluoro-2-[2-fluoro-4-(3-methoxypropyl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 10216123
3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 87923083
3,4-difluoro-2-[2-fluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504099
3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504106
3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504097
N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide
CID 22025689
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
CID 22286512
3,4-difluoro-2-(2-fluoro-4-propylanilino)benzamide
CID 163632738
ethyl 4-[2,3-difluoro-6-(2-hydroxyethoxycarbamoyl)anilino]benzoate
CID 150191045
4-[2-fluoro-4-(hydroxymethyl)anilino]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 89335310

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide?
The IUPAC name of 3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide (CID 23504105) is 3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide is CSCc1ccc(Nc2c(C(=O)NOCCO)ccc(F)c2F)c(F)c1.
What is the InChIKey of 3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide?
The InChIKey is IDIAJPDGCLMUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-26-9-10-2-5-14(13(19)8-10)21-16-11(3-4-12(18)15(16)20)17(24)22-25-7-6-23/h2-5,8,21,23H,6-7,9H2,1H3,(H,22,24).
What are the key properties of 3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide?
3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide has a molecular weight of 386.40 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 23504105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).