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
SMILESCSCC1=CC(=C(C=C1)NC2=C(C=CC(=C2F)F)C(=O)NOCCO)F
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
LogP3.40
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
SMILESCSCC1=CC(=C(C=C1)NC2=C(C=CC(=C2F)F)C(=O)NOCCO)F
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
XLogP3.40
TPSA95.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity449

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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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 CSCC1=CC(=C(C=C1)NC2=C(C=CC(=C2F)F)C(=O)NOCCO)F.
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 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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).