N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine

C14H16BrNO3S2 — CID 62584728

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine
SMILESCS(=O)(=O)c1cccc(OCCNCc2cc(Br)cs2)c1
InChIInChI=1S/C14H16BrNO3S2/c1-21(17,18)14-4-2-3-12(8-14)19-6-5-16-9-13-7-11(15)10-20-13/h2-4,7-8,10,16H,5-6,9H2,1H3
InChIKeyUONNKOGAEJYIQY-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.08
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine (PubChem CID 62584728) has the molecular formula C14H16BrNO3S2 and a molecular weight of 390.32 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine
PubChem CID62584728
Molecular FormulaC14H16BrNO3S2
Molecular Weight390.32 g/mol
Exact Mass388.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine
SMILESCS(=O)(=O)c1cccc(OCCNCc2cc(Br)cs2)c1
InChIInChI=1S/C14H16BrNO3S2/c1-21(17,18)14-4-2-3-12(8-14)19-6-5-16-9-13-7-11(15)10-20-13/h2-4,7-8,10,16H,5-6,9H2,1H3
InChIKeyUONNKOGAEJYIQY-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine
CID 55093216
N-[(4-bromothiophen-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanamine
CID 63516589
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 63238560
2-(4-bromo-3,5-dimethylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107726659
N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine
CID 62583062
2-(3-bromophenoxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 39452165
N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine
CID 63517673
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 47331653
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine
CID 55112857
N-[2-(3-ethylsulfonylphenoxy)ethyl]-2-methylpropan-1-amine
CID 167136329
N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine
CID 107668574
2-(5-bromo-2-methylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107286383

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine (CID 62584728) is N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine is CS(=O)(=O)c1cccc(OCCNCc2cc(Br)cs2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine?
The InChIKey is UONNKOGAEJYIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S2/c1-21(17,18)14-4-2-3-12(8-14)19-6-5-16-9-13-7-11(15)10-20-13/h2-4,7-8,10,16H,5-6,9H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine has a molecular weight of 390.32 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine is sourced from PubChem (CID 62584728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).