2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide

C17H16BrNO3S — CID 8965287

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSCc1cc2c(cc1Br)OCO2)c1ccccc1
InChIInChI=1S/C17H16BrNO3S/c1-19(13-5-3-2-4-6-13)17(20)10-23-9-12-7-15-16(8-14(12)18)22-11-21-15/h2-8H,9-11H2,1H3
InChIKeyIULLRJJFQUODOY-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.07
Rot. Bonds5

About 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide

2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 8965287) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
PubChem CID8965287
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSCc1cc2c(cc1Br)OCO2)c1ccccc1
InChIInChI=1S/C17H16BrNO3S/c1-19(13-5-3-2-4-6-13)17(20)10-23-9-12-7-15-16(8-14(12)18)22-11-21-15/h2-8H,9-11H2,1H3
InChIKeyIULLRJJFQUODOY-UHFFFAOYSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide
CID 8965313
2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8965366
N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide
CID 8966941
5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole
CID 10446062
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenylacetamide
CID 18190703
2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-phenylacetamide
CID 17310206
3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide
CID 121002967
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 8596958
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2086115
2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 81222480
2-tert-butylsulfanyl-N-methyl-N-phenylacetamide
CID 23518875
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide (CID 8965287) is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide is CN(C(=O)CSCc1cc2c(cc1Br)OCO2)c1ccccc1.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is IULLRJJFQUODOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-19(13-5-3-2-4-6-13)17(20)10-23-9-12-7-15-16(8-14(12)18)22-11-21-15/h2-8H,9-11H2,1H3.
What are the key properties of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide?
2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 394.29 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 8965287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).