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

C19H18N2O2S — CID 126842699

IUPACN,N-dimethyl-2,2-dioxo-4-phenyl-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
SMILESCN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-21(2)16-12-11-15-18-14(16)9-6-10-17(18)24(22,23)20-19(15)13-7-4-3-5-8-13/h3-12,19-20H,1-2H3
InChIKeyKJDSZALOAPOBHT-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.29
Rot. Bonds2

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

N,N-dimethyl-2,2-dioxo-4-phenyl-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine (PubChem CID 126842699) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is N,N-dimethyl-2,2-dioxo-4-phenyl-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine.

Molecular Properties

Compound NameN,N-dimethyl-2,2-dioxo-4-phenyl-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
PubChem CID126842699
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC NameN,N-dimethyl-2,2-dioxo-4-phenyl-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
SMILESCN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-21(2)16-12-11-15-18-14(16)9-6-10-17(18)24(22,23)20-19(15)13-7-4-3-5-8-13/h3-12,19-20H,1-2H3
InChIKeyKJDSZALOAPOBHT-UHFFFAOYSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N,N-dimethyl-2,2-dioxo-4-phenyl-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 N,N-dimethyl-2,2-dioxo-4-phenyl-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The IUPAC name of N,N-dimethyl-2,2-dioxo-4-phenyl-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine (CID 126842699) is N,N-dimethyl-2,2-dioxo-4-phenyl-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 N,N-dimethyl-2,2-dioxo-4-phenyl-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The canonical SMILES for N,N-dimethyl-2,2-dioxo-4-phenyl-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine is CN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccccc1.
What is the InChIKey of N,N-dimethyl-2,2-dioxo-4-phenyl-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The InChIKey is KJDSZALOAPOBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-21(2)16-12-11-15-18-14(16)9-6-10-17(18)24(22,23)20-19(15)13-7-4-3-5-8-13/h3-12,19-20H,1-2H3.
What are the key properties of N,N-dimethyl-2,2-dioxo-4-phenyl-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
N,N-dimethyl-2,2-dioxo-4-phenyl-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 338.43 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2,2-dioxo-4-phenyl-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 126842699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).