1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea

C39H39N5O3S — CID 156755524

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea (PubChem CID 156755524) has the molecular formula C39H39N5O3S and a molecular weight of 657.84 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea.

Molecular Properties

• Compound Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea
• PubChem CID: 156755524
• Molecular Formula: C39H39N5O3S
• Molecular Weight: 657.84 g/mol
• Exact Mass: 657.28
• IUPAC Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea
• SMILES: O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1COCCC2
• InChI: InChI=1S/C39H39N5O3S/c45-38(41-37-33-21-10-13-28(33)25-29-14-11-22-34(29)37)42-48(46,36-26-40-44-23-12-24-47-27-35(36)44)43-39(30-15-4-1-5-16-30,31-17-6-2-7-18-31)32-19-8-3-9-20-32/h1-9,15-20,25-26H,10-14,21-24,27H2,(H2,41,42,43,45,46)
• InChIKey: XYEMRGDOOFKSKL-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 97.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea?

The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea (CID 156755524) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea.

What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea?

The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1COCCC2.

What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea?

The InChIKey is XYEMRGDOOFKSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O3S/c45-38(41-37-33-21-10-13-28(33)25-29-14-11-22-34(29)37)42-48(46,36-26-40-44-23-12-24-47-27-35(36)44)43-39(30-15-4-1-5-16-30,31-17-6-2-7-18-31)32-19-8-3-9-20-32/h1-9,15-20,25-26H,10-14,21-24,27H2,(H2,41,42,43,45,46).

What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea?

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea has a molecular weight of 657.84 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea is sourced from PubChem (CID 156755524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).