4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine

C20H19BrN2O3S — CID 126842710

IUPAC4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
SMILESCOc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1Br
InChIInChI=1S/C20H19BrN2O3S/c1-23(2)16-9-8-14-19-13(16)5-4-6-18(19)27(24,25)22-20(14)12-7-10-17(26-3)15(21)11-12/h4-11,20,22H,1-3H3
InChIKeyADPYHOYMLSCAFL-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.06
Rot. Bonds3

About 4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine

4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine (PubChem CID 126842710) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
PubChem CID126842710
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
SMILESCOc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1Br
InChIInChI=1S/C20H19BrN2O3S/c1-23(2)16-9-8-14-19-13(16)5-4-6-18(19)27(24,25)22-20(14)12-7-10-17(26-3)15(21)11-12/h4-11,20,22H,1-3H3
InChIKeyADPYHOYMLSCAFL-UHFFFAOYSA-N
XLogP4.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine (CID 126842710) is 4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine is COc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The InChIKey is ADPYHOYMLSCAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-23(2)16-9-8-14-19-13(16)5-4-6-18(19)27(24,25)22-20(14)12-7-10-17(26-3)15(21)11-12/h4-11,20,22H,1-3H3.
What are the key properties of 4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine has a molecular weight of 447.35 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine is sourced from PubChem (CID 126842710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).