N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine

C13H17Br2NO3S — CID 63922914

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
SMILESCOc1c(Br)cc(Br)cc1CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H17Br2NO3S/c1-19-13-9(5-10(14)6-12(13)15)7-16-11-3-2-4-20(17,18)8-11/h5-6,11,16H,2-4,7-8H2,1H3
InChIKeyBQAVJBHXJWDTSJ-UHFFFAOYSA-N
MW427.16 g/mol
LogP2.89
Rot. Bonds4

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 63922914) has the molecular formula C13H17Br2NO3S and a molecular weight of 427.16 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
PubChem CID63922914
Molecular FormulaC13H17Br2NO3S
Molecular Weight427.16 g/mol
Exact Mass424.93
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
SMILESCOc1c(Br)cc(Br)cc1CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H17Br2NO3S/c1-19-13-9(5-10(14)6-12(13)15)7-16-11-3-2-4-20(17,18)8-11/h5-6,11,16H,2-4,7-8H2,1H3
InChIKeyBQAVJBHXJWDTSJ-UHFFFAOYSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222614
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222615
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924079
N-[(3,5-dibromo-2-methoxyphenyl)methyl]cyclopropanamine
CID 4719896
N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086
N-[(5-chloro-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922112
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]cyclopentanamine
CID 29227748
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79861903
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43780109
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
CID 83230750
N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine
CID 29225030
(1S)-1-cyclopentyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81386867

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine (CID 63922914) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine is COc1c(Br)cc(Br)cc1CNC1CCCS(=O)(=O)C1.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is BQAVJBHXJWDTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3S/c1-19-13-9(5-10(14)6-12(13)15)7-16-11-3-2-4-20(17,18)8-11/h5-6,11,16H,2-4,7-8H2,1H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 427.16 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).