4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide

C17H23BrN2O5S — CID 56544996

IUPAC4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide
SMILESCC(NC(=O)CCCOc1ccccc1Br)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C17H23BrN2O5S/c1-13(17(22)20-8-11-26(23,24)12-9-20)19-16(21)7-4-10-25-15-6-3-2-5-14(15)18/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,21)
InChIKeyDJEJIYSZSCMEPD-UHFFFAOYSA-N
MW447.35 g/mol
LogP1.37
Rot. Bonds7

About 4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide

4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide (PubChem CID 56544996) has the molecular formula C17H23BrN2O5S and a molecular weight of 447.35 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide
PubChem CID56544996
Molecular FormulaC17H23BrN2O5S
Molecular Weight447.35 g/mol
Exact Mass446.05
IUPAC Name4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide
SMILESCC(NC(=O)CCCOc1ccccc1Br)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C17H23BrN2O5S/c1-13(17(22)20-8-11-26(23,24)12-9-20)19-16(21)7-4-10-25-15-6-3-2-5-14(15)18/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,21)
InChIKeyDJEJIYSZSCMEPD-UHFFFAOYSA-N
XLogP1.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide with MolForge

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Related Compounds

N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-phenoxybutanamide
CID 110348003
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CID 75391466
N-(1-aminohexan-2-yl)-4-(2-bromophenoxy)butanamide
CID 119667552
N-[2-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-ethoxybenzamide
CID 56544711
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 56580995
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 56533555
2-(2-bromophenoxy)-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)propanamide
CID 110280483
4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562734
4-(2-bromophenoxy)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]butanamide
CID 49072721
N-(2-acetamidoethyl)-4-(2-bromophenoxy)butanamide
CID 47038930
2-(2-methoxyphenoxy)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 110347464
4-acetyl-N-[2-(2-bromophenoxy)ethyl]piperazine-1-carboxamide
CID 112971029

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide (CID 56544996) is 4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide is CC(NC(=O)CCCOc1ccccc1Br)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide?
The InChIKey is DJEJIYSZSCMEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O5S/c1-13(17(22)20-8-11-26(23,24)12-9-20)19-16(21)7-4-10-25-15-6-3-2-5-14(15)18/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,21).
What are the key properties of 4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide?
4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide has a molecular weight of 447.35 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 56544996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).