N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine

C13H17Br2NO3S — CID 107742118

IUPACN-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OC2CCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C13H17Br2NO3S/c1-2-16-7-9-5-11(14)13(12(15)6-9)19-10-3-4-20(17,18)8-10/h5-6,10,16H,2-4,7-8H2,1H3
InChIKeyPWSOQZVEADSNBX-UHFFFAOYSA-N
MW427.16 g/mol
LogP2.89
Rot. Bonds5

About N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine

N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine (PubChem CID 107742118) has the molecular formula C13H17Br2NO3S and a molecular weight of 427.16 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine
PubChem CID107742118
Molecular FormulaC13H17Br2NO3S
Molecular Weight427.16 g/mol
Exact Mass424.93
IUPAC NameN-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OC2CCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C13H17Br2NO3S/c1-2-16-7-9-5-11(14)13(12(15)6-9)19-10-3-4-20(17,18)8-10/h5-6,10,16H,2-4,7-8H2,1H3
InChIKeyPWSOQZVEADSNBX-UHFFFAOYSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine
CID 115961167
N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 107742151
2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine
CID 61057141
3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914835
N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
CID 61390576
N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine
CID 61269645
N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 107742316
N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
CID 54914729
3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914785
3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide
CID 54914834
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine
CID 107687258
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine (CID 107742118) is N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine is CCNCc1cc(Br)c(OC2CCS(=O)(=O)C2)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine?
The InChIKey is PWSOQZVEADSNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3S/c1-2-16-7-9-5-11(14)13(12(15)6-9)19-10-3-4-20(17,18)8-10/h5-6,10,16H,2-4,7-8H2,1H3.
What are the key properties of N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine?
N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine has a molecular weight of 427.16 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine is sourced from PubChem (CID 107742118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).