N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine

C15H22BrNO3S — CID 104518557

IUPACN-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1OC)C1CCCCS1(=O)=O
InChIInChI=1S/C15H22BrNO3S/c1-3-17-15(14-6-4-5-9-21(14,18)19)12-10-11(16)7-8-13(12)20-2/h7-8,10,14-15,17H,3-6,9H2,1-2H3
InChIKeyMZOCLTLDHBWSPR-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.08
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine

N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine (PubChem CID 104518557) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
PubChem CID104518557
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC NameN-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1OC)C1CCCCS1(=O)=O
InChIInChI=1S/C15H22BrNO3S/c1-3-17-15(14-6-4-5-9-21(14,18)19)12-10-11(16)7-8-13(12)20-2/h7-8,10,14-15,17H,3-6,9H2,1-2H3
InChIKeyMZOCLTLDHBWSPR-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
CID 115792931
(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518399
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
CID 104518589
N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104519062
1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104545857
[(1,1-dioxothian-2-yl)-(2-methoxy-5-methylphenyl)methyl]hydrazine
CID 105303562
[(2,5-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105305124
[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105300920
N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518620
N-[(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 43493938

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine (CID 104518557) is N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine is CCNC(c1cc(Br)ccc1OC)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The InChIKey is MZOCLTLDHBWSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-3-17-15(14-6-4-5-9-21(14,18)19)12-10-11(16)7-8-13(12)20-2/h7-8,10,14-15,17H,3-6,9H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine has a molecular weight of 376.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine is sourced from PubChem (CID 104518557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).