N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide

C19H19BrN2O4S — CID 2606649

IUPACN-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19BrN2O4S/c1-12-8-13(20)2-4-15(12)22-18(23)10-21-19(24)11-27-14-3-5-16-17(9-14)26-7-6-25-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,24)(H,22,23)
InChIKeyJDIKNRWFMCDODV-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.38
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide

N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide (PubChem CID 2606649) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide
PubChem CID2606649
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19BrN2O4S/c1-12-8-13(20)2-4-15(12)22-18(23)10-21-19(24)11-27-14-3-5-16-17(9-14)26-7-6-25-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,24)(H,22,23)
InChIKeyJDIKNRWFMCDODV-UHFFFAOYSA-N
XLogP3.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide with MolForge

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Related Compounds

N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide
CID 55402161
N-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528206
N-[2-(4-bromophenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 55716586
N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7458065
N-(4-bromo-2-methylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 9055699
N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809
2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 8583622
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 27010123
N-(2,5-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7457680

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide (CID 2606649) is N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide?
The InChIKey is JDIKNRWFMCDODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-12-8-13(20)2-4-15(12)22-18(23)10-21-19(24)11-27-14-3-5-16-17(9-14)26-7-6-25-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide has a molecular weight of 451.34 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide is sourced from PubChem (CID 2606649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).