2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide

C18H16BrF2NO3S — CID 46634176

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
SMILESCC(SCc1cc2c(cc1Br)OCCO2)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H16BrF2NO3S/c1-10(18(23)22-15-3-2-12(20)7-14(15)21)26-9-11-6-16-17(8-13(11)19)25-5-4-24-16/h2-3,6-8,10H,4-5,9H2,1H3,(H,22,23)
InChIKeyJYDRZOUOKIIZLK-UHFFFAOYSA-N
MW444.30 g/mol
LogP4.76
Rot. Bonds5

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide (PubChem CID 46634176) has the molecular formula C18H16BrF2NO3S and a molecular weight of 444.30 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
PubChem CID46634176
Molecular FormulaC18H16BrF2NO3S
Molecular Weight444.30 g/mol
Exact Mass443.00
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
SMILESCC(SCc1cc2c(cc1Br)OCCO2)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H16BrF2NO3S/c1-10(18(23)22-15-3-2-12(20)7-14(15)21)26-9-11-6-16-17(8-13(11)19)25-5-4-24-16/h2-3,6-8,10H,4-5,9H2,1H3,(H,22,23)
InChIKeyJYDRZOUOKIIZLK-UHFFFAOYSA-N
XLogP4.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide with MolForge

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Related Compounds

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 24512381
(2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide
CID 94038365
N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 111463782
2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 17412417
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide
CID 42942830
(2R)-N-(2,4-difluorophenyl)-2-(2,4-difluorophenyl)sulfanylpropanamide
CID 8975147
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid
CID 105354251
N-(2,4-difluorophenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763750
N-(2,4-difluorophenyl)-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propanamide
CID 46634104
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)propanamide
CID 887088
N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2947131
2-cyano-N-(2,4-difluorophenyl)propanamide
CID 55208250

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide (CID 46634176) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide is CC(SCc1cc2c(cc1Br)OCCO2)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide?
The InChIKey is JYDRZOUOKIIZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2NO3S/c1-10(18(23)22-15-3-2-12(20)7-14(15)21)26-9-11-6-16-17(8-13(11)19)25-5-4-24-16/h2-3,6-8,10H,4-5,9H2,1H3,(H,22,23).
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide has a molecular weight of 444.30 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide is sourced from PubChem (CID 46634176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).