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

C17H16BrNO3S — CID 8965366

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C17H16BrNO3S/c1-11-3-2-4-13(5-11)19-17(20)9-23-8-12-6-15-16(7-14(12)18)22-10-21-15/h2-7H,8-10H2,1H3,(H,19,20)
InChIKeySGEJIVPFISSGHK-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.36
Rot. Bonds5

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

2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 8965366) 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-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID8965366
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C17H16BrNO3S/c1-11-3-2-4-13(5-11)19-17(20)9-23-8-12-6-15-16(7-14(12)18)22-10-21-15/h2-7H,8-10H2,1H3,(H,19,20)
InChIKeySGEJIVPFISSGHK-UHFFFAOYSA-N
XLogP4.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.36
H-Bond Donors ≤ 51
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-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8970699
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 28771218
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide
CID 8966941
2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 31215204
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 38585805
2-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51284419
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylanilino)acetamide
CID 37467922
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 51212154

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide (CID 8965366) is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSCc2cc3c(cc2Br)OCO3)c1.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is SGEJIVPFISSGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-11-3-2-4-13(5-11)19-17(20)9-23-8-12-6-15-16(7-14(12)18)22-10-21-15/h2-7H,8-10H2,1H3,(H,19,20).
What are the key properties of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide?
2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 394.29 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 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-(3-methylphenyl)acetamide is sourced from PubChem (CID 8965366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).