4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C32H24N6O3S2 — CID 167586379

About 4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 167586379) has the molecular formula C32H24N6O3S2 and a molecular weight of 604.72 g/mol. Its IUPAC name is 4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• PubChem CID: 167586379
• Molecular Formula: C32H24N6O3S2
• Molecular Weight: 604.72 g/mol
• Exact Mass: 604.14
• IUPAC Name: 4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• SMILES: Cn1c2nc(C(c3cccc4c3C=NC4)S(=O)(=O)c3ccccc3)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21
• InChI: InChI=1S/C32H24N6O3S2/c1-37-27-26(17-35-38(32(27)39)18-21-9-5-7-19-13-33-15-24(19)21)28-30(37)36-31(42-28)29(43(40,41)22-10-3-2-4-11-22)23-12-6-8-20-14-34-16-25(20)23/h2-12,15-17,29H,13-14,18H2,1H3
• InChIKey: DTXYGDLUHIDLGE-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 111.57 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.72
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The IUPAC name of 4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 167586379) is 4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

What is the SMILES notation for 4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The canonical SMILES for 4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2nc(C(c3cccc4c3C=NC4)S(=O)(=O)c3ccccc3)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21.

What is the InChIKey of 4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The InChIKey is DTXYGDLUHIDLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O3S2/c1-37-27-26(17-35-38(32(27)39)18-21-9-5-7-19-13-33-15-24(19)21)28-30(37)36-31(42-28)29(43(40,41)22-10-3-2-4-11-22)23-12-6-8-20-14-34-16-25(20)23/h2-12,15-17,29H,13-14,18H2,1H3.

What are the key properties of 4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 604.72 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 167586379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).