3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C24H23ClN2O2S — CID 19817083

About 3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 19817083) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is 3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

• Compound Name: 3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
• PubChem CID: 19817083
• Molecular Formula: C24H23ClN2O2S
• Molecular Weight: 438.98 g/mol
• Exact Mass: 438.12
• IUPAC Name: 3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
• SMILES: O=S1(=O)c2cccc3cccc(c23)N1CCCC1CC(c2ccc(Cl)cc2)=CCN1
• InChI: InChI=1S/C24H23ClN2O2S/c25-20-11-9-17(10-12-20)19-13-14-26-21(16-19)6-3-15-27-22-7-1-4-18-5-2-8-23(24(18)22)30(27,28)29/h1-2,4-5,7-13,21,26H,3,6,14-16H2
• InChIKey: XYWVTZFGBAWZRO-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.98
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?

The IUPAC name of 3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 19817083) is 3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

What is the SMILES notation for 3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?

The canonical SMILES for 3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1CCCC1CC(c2ccc(Cl)cc2)=CCN1.

What is the InChIKey of 3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?

The InChIKey is XYWVTZFGBAWZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c25-20-11-9-17(10-12-20)19-13-14-26-21(16-19)6-3-15-27-22-7-1-4-18-5-2-8-23(24(18)22)30(27,28)29/h1-2,4-5,7-13,21,26H,3,6,14-16H2.

What are the key properties of 3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?

3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 438.98 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 19817083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).