N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine

C13H17BrClNO2S — CID 66161077

IUPACN-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17BrClNO2S/c1-2-16-13(9-5-6-19(17,18)8-9)11-7-10(15)3-4-12(11)14/h3-4,7,9,13,16H,2,5-6,8H2,1H3
InChIKeyIDKPUFJDSBPBHE-UHFFFAOYSA-N
MW366.71 g/mol
LogP3.19
Rot. Bonds4

About N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine

N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine (PubChem CID 66161077) has the molecular formula C13H17BrClNO2S and a molecular weight of 366.71 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
PubChem CID66161077
Molecular FormulaC13H17BrClNO2S
Molecular Weight366.71 g/mol
Exact Mass364.99
IUPAC NameN-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17BrClNO2S/c1-2-16-13(9-5-6-19(17,18)8-9)11-7-10(15)3-4-12(11)14/h3-4,7,9,13,16H,2,5-6,8H2,1H3
InChIKeyIDKPUFJDSBPBHE-UHFFFAOYSA-N
XLogP3.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 115336792
N-[(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 83230319
N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 79978095
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013
N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 64905159
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64905985
N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
CID 106881886
N-[(1,1-dioxothiolan-3-yl)-thiophen-3-ylmethyl]ethanamine
CID 115336829
N-[(1,1-dioxothiolan-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 64904958
N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64905569
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine (CID 66161077) is N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine is CCNC(c1cc(Cl)ccc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The InChIKey is IDKPUFJDSBPBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2S/c1-2-16-13(9-5-6-19(17,18)8-9)11-7-10(15)3-4-12(11)14/h3-4,7,9,13,16H,2,5-6,8H2,1H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine has a molecular weight of 366.71 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 66161077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).