N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide

C19H19BrN2O4S — CID 55402161

IUPACN-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide
SMILESO=C(CSc1ccc2c(c1)OCCCO2)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C19H19BrN2O4S/c20-14-4-1-2-5-15(14)22-18(23)11-21-19(24)12-27-13-6-7-16-17(10-13)26-9-3-8-25-16/h1-2,4-7,10H,3,8-9,11-12H2,(H,21,24)(H,22,23)
InChIKeySDAJXCSPMQDZSS-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.46
Rot. Bonds6

About N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide

N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide (PubChem CID 55402161) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide
PubChem CID55402161
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC NameN-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide
SMILESO=C(CSc1ccc2c(c1)OCCCO2)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C19H19BrN2O4S/c20-14-4-1-2-5-15(14)22-18(23)11-21-19(24)12-27-13-6-7-16-17(10-13)26-9-3-8-25-16/h1-2,4-7,10H,3,8-9,11-12H2,(H,21,24)(H,22,23)
InChIKeySDAJXCSPMQDZSS-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide with MolForge

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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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 7976711
N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
N-(2,6-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976693
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide
CID 7652740
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide
CID 17454038
N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7458065
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(propylcarbamoyl)acetamide
CID 7976626
N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976544
N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide
CID 56573053

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide (CID 55402161) is N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide is O=C(CSc1ccc2c(c1)OCCCO2)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide?
The InChIKey is SDAJXCSPMQDZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c20-14-4-1-2-5-15(14)22-18(23)11-21-19(24)12-27-13-6-7-16-17(10-13)26-9-3-8-25-16/h1-2,4-7,10H,3,8-9,11-12H2,(H,21,24)(H,22,23).
What are the key properties of N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide?
N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide has a molecular weight of 451.34 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide is sourced from PubChem (CID 55402161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).