N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C17H14BrN5O3S — CID 1357303

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H14BrN5O3S/c18-12-8-14-15(26-7-6-25-14)9-13(12)19-16(24)10-27-17-20-21-22-23(17)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,19,24)
InChIKeyMPLRDWFHBMREIX-UHFFFAOYSA-N
MW448.30 g/mol
LogP2.93
Rot. Bonds5

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 1357303) has the molecular formula C17H14BrN5O3S and a molecular weight of 448.30 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID1357303
Molecular FormulaC17H14BrN5O3S
Molecular Weight448.30 g/mol
Exact Mass447.00
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H14BrN5O3S/c18-12-8-14-15(26-7-6-25-14)9-13(12)19-16(24)10-27-17-20-21-22-23(17)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,19,24)
InChIKeyMPLRDWFHBMREIX-UHFFFAOYSA-N
XLogP2.93
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide with MolForge

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Related Compounds

methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175733
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 78812704
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449756
potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 44889777
N-(2-fluoro-5-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2950071
N-(2-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2714902
N-(4,6-dimethylpyrimidin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 888613
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731
2-(1-phenyltetrazol-5-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 578136
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 47094663

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 1357303) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is MPLRDWFHBMREIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O3S/c18-12-8-14-15(26-7-6-25-14)9-13(12)19-16(24)10-27-17-20-21-22-23(17)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,19,24).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 448.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 1357303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).