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

C13H17Br2NO3S — CID 43780109

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCOc1c(Br)cc(Br)cc1CNC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H17Br2NO3S/c1-13(3-4-20(17,18)8-13)16-7-9-5-10(14)6-11(15)12(9)19-2/h5-6,16H,3-4,7-8H2,1-2H3
InChIKeySVUUENOGDBBKSO-UHFFFAOYSA-N
MW427.16 g/mol
LogP2.89
Rot. Bonds4

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

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43780109) 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]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID43780109
Molecular FormulaC13H17Br2NO3S
Molecular Weight427.16 g/mol
Exact Mass424.93
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCOc1c(Br)cc(Br)cc1CNC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H17Br2NO3S/c1-13(3-4-20(17,18)8-13)16-7-9-5-10(14)6-11(15)12(9)19-2/h5-6,16H,3-4,7-8H2,1-2H3
InChIKeySVUUENOGDBBKSO-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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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 43780109) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is COc1c(Br)cc(Br)cc1CNC1(C)CCS(=O)(=O)C1.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is SVUUENOGDBBKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3S/c1-13(3-4-20(17,18)8-13)16-7-9-5-10(14)6-11(15)12(9)19-2/h5-6,16H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-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]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43780109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).