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

C18H16BrCl2NO3S — CID 24512381

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide
SMILESCC(SCc1cc2c(cc1Br)OCCO2)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H16BrCl2NO3S/c1-10(18(23)22-17-13(20)3-2-4-14(17)21)26-9-11-7-15-16(8-12(11)19)25-6-5-24-15/h2-4,7-8,10H,5-6,9H2,1H3,(H,22,23)
InChIKeyIQHVHAZWCXLLAI-UHFFFAOYSA-N
MW477.21 g/mol
LogP5.79
Rot. Bonds5

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

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide (PubChem CID 24512381) has the molecular formula C18H16BrCl2NO3S and a molecular weight of 477.21 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide
PubChem CID24512381
Molecular FormulaC18H16BrCl2NO3S
Molecular Weight477.21 g/mol
Exact Mass474.94
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide
SMILESCC(SCc1cc2c(cc1Br)OCCO2)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H16BrCl2NO3S/c1-10(18(23)22-17-13(20)3-2-4-14(17)21)26-9-11-7-15-16(8-12(11)19)25-6-5-24-15/h2-4,7-8,10H,5-6,9H2,1H3,(H,22,23)
InChIKeyIQHVHAZWCXLLAI-UHFFFAOYSA-N
XLogP5.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.21
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 46634176
(2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide
CID 94038365
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid
CID 105354251
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-chlorophenyl)acetamide
CID 55386498
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7466947
ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 85010740
2-[(3-bromophenyl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 47011598
2-bromo-N-(2,6-dichlorophenyl)propanamide
CID 53414281
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline
CID 66252033
(2R)-2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopropylpropanamide
CID 95579036
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
CID 79130806
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 55386564

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide (CID 24512381) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide is CC(SCc1cc2c(cc1Br)OCCO2)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The InChIKey is IQHVHAZWCXLLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2NO3S/c1-10(18(23)22-17-13(20)3-2-4-14(17)21)26-9-11-7-15-16(8-12(11)19)25-6-5-24-15/h2-4,7-8,10H,5-6,9H2,1H3,(H,22,23).
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide has a molecular weight of 477.21 g/mol, XLogP of 5.79, 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-(2,6-dichlorophenyl)propanamide is sourced from PubChem (CID 24512381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).