N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

C20H22BrNO3S — CID 55716586

IUPACN-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
SMILESCC(C)(CNC(=O)CSc1ccc2c(c1)OCCO2)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO3S/c1-20(2,14-3-5-15(21)6-4-14)13-22-19(23)12-26-16-7-8-17-18(11-16)25-10-9-24-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeyAKNQHFOBKFVMLC-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.41
Rot. Bonds6

About N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (PubChem CID 55716586) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
PubChem CID55716586
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC NameN-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
SMILESCC(C)(CNC(=O)CSc1ccc2c(c1)OCCO2)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO3S/c1-20(2,14-3-5-15(21)6-4-14)13-22-19(23)12-26-16-7-8-17-18(11-16)25-10-9-24-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeyAKNQHFOBKFVMLC-UHFFFAOYSA-N
XLogP4.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide
CID 2606649
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,1-diphenylethyl)acetamide
CID 56522785
N-(4-tert-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652743
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7458065
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871992
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (CID 55716586) is N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is CC(C)(CNC(=O)CSc1ccc2c(c1)OCCO2)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The InChIKey is AKNQHFOBKFVMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-20(2,14-3-5-15(21)6-4-14)13-22-19(23)12-26-16-7-8-17-18(11-16)25-10-9-24-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide has a molecular weight of 436.37 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 55716586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).