4-(4-chlorophenyl)-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

C19H17ClN2O2S — CID 126842700

IUPAC4-(4-chlorophenyl)-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
SMILESCN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O2S/c1-22(2)16-11-10-15-18-14(16)4-3-5-17(18)25(23,24)21-19(15)12-6-8-13(20)9-7-12/h3-11,19,21H,1-2H3
InChIKeyHONFGQBYCOWYPJ-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.94
Rot. Bonds2

About 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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 126842700) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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 CID126842700
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name4-(4-chlorophenyl)-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
SMILESCN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O2S/c1-22(2)16-11-10-15-18-14(16)4-3-5-17(18)25(23,24)21-19(15)12-6-8-13(20)9-7-12/h3-11,19,21H,1-2H3
InChIKeyHONFGQBYCOWYPJ-UHFFFAOYSA-N
XLogP3.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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 126842700) is 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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 CN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-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 HONFGQBYCOWYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-22(2)16-11-10-15-18-14(16)4-3-5-17(18)25(23,24)21-19(15)12-6-8-13(20)9-7-12/h3-11,19,21H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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 372.88 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-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 126842700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).