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

C17H16BrNO3S — CID 8965313

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H16BrNO3S/c1-11-4-2-3-5-14(11)19-17(20)9-23-8-12-6-15-16(7-13(12)18)22-10-21-15/h2-7H,8-10H2,1H3,(H,19,20)
InChIKeyIPTFTTNMCBIFNZ-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.36
Rot. Bonds5

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

2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 8965313) 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-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID8965313
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H16BrNO3S/c1-11-4-2-3-5-14(11)19-17(20)9-23-8-12-6-15-16(7-13(12)18)22-10-21-15/h2-7H,8-10H2,1H3,(H,19,20)
InChIKeyIPTFTTNMCBIFNZ-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-(3-methylphenyl)acetamide
CID 8965366
2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
CID 8965287
N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide
CID 8966941
N-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 18081104
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dimethylphenyl)acetamide
CID 39966173
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
CID 7784900
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5396407
N-(2-chlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 875874
1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373027
2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 4105609
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-chlorophenyl)acetamide
CID 55386498
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide (CID 8965313) is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is IPTFTTNMCBIFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-11-4-2-3-5-14(11)19-17(20)9-23-8-12-6-15-16(7-13(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-(2-methylphenyl)acetamide?
2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2-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-(2-methylphenyl)acetamide is sourced from PubChem (CID 8965313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).