10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C24H18ClN5O2S2 — CID 71821142

About 10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 71821142) has the molecular formula C24H18ClN5O2S2 and a molecular weight of 508.03 g/mol. Its IUPAC name is 10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: 10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 71821142
• Molecular Formula: C24H18ClN5O2S2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.06
• IUPAC Name: 10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(N1CC=C(c3ccccc3)CC1)c1sccc12
• InChI: InChI=1S/C24H18ClN5O2S2/c25-18-6-8-19(9-7-18)34(31,32)24-23-26-22(21-20(12-15-33-21)30(23)28-27-24)29-13-10-17(11-14-29)16-4-2-1-3-5-16/h1-10,12,15H,11,13-14H2
• InChIKey: MNATVEBCYZDPQQ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 80.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of 10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 71821142) is 10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for 10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for 10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(N1CC=C(c3ccccc3)CC1)c1sccc12.

What is the InChIKey of 10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is MNATVEBCYZDPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O2S2/c25-18-6-8-19(9-7-18)34(31,32)24-23-26-22(21-20(12-15-33-21)30(23)28-27-24)29-13-10-17(11-14-29)16-4-2-1-3-5-16/h1-10,12,15H,11,13-14H2.

What are the key properties of 10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 508.03 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 71821142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).