N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine

C15H21Br2NO2S — CID 104519062

IUPACN-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(C)cc1Br)C1CCCCS1(=O)=O
InChIInChI=1S/C15H21Br2NO2S/c1-3-18-15(14-6-4-5-7-21(14,19)20)11-9-12(16)10(2)8-13(11)17/h8-9,14-15,18H,3-7H2,1-2H3
InChIKeyWVPWONWURODDLC-UHFFFAOYSA-N
MW439.21 g/mol
LogP4.14
Rot. Bonds4

About N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine

N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine (PubChem CID 104519062) has the molecular formula C15H21Br2NO2S and a molecular weight of 439.21 g/mol. Its IUPAC name is N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
PubChem CID104519062
Molecular FormulaC15H21Br2NO2S
Molecular Weight439.21 g/mol
Exact Mass436.97
IUPAC NameN-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(C)cc1Br)C1CCCCS1(=O)=O
InChIInChI=1S/C15H21Br2NO2S/c1-3-18-15(14-6-4-5-7-21(14,19)20)11-9-12(16)10(2)8-13(11)17/h8-9,14-15,18H,3-7H2,1-2H3
InChIKeyWVPWONWURODDLC-UHFFFAOYSA-N
XLogP4.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.21
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518620
N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
CID 104518589
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518557
N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
CID 115792931
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
N-[(2,5-dibromo-4-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 81473120
N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104518986
N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104519034
N-[cyclopropyl-(2,5-dibromo-4-methylphenyl)methyl]propan-1-amine
CID 81474265
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 105398705
N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
CID 105032023

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine (CID 104519062) is N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine is CCNC(c1cc(Br)c(C)cc1Br)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The InChIKey is WVPWONWURODDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO2S/c1-3-18-15(14-6-4-5-7-21(14,19)20)11-9-12(16)10(2)8-13(11)17/h8-9,14-15,18H,3-7H2,1-2H3.
What are the key properties of N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine has a molecular weight of 439.21 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine is sourced from PubChem (CID 104519062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).