4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile

C23H17N5O3S — CID 163210539

About 4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile

4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile (PubChem CID 163210539) has the molecular formula C23H17N5O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile
• PubChem CID: 163210539
• Molecular Formula: C23H17N5O3S
• Molecular Weight: 443.49 g/mol
• Exact Mass: 443.11
• IUPAC Name: 4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile
• SMILES: C[C@@H](O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C23H17N5O3S/c1-15(29)22-26-20-14-25-23-19(21(20)28(22)17-9-7-16(13-24)8-10-17)11-12-27(23)32(30,31)18-5-3-2-4-6-18/h2-12,14-15,29H,1H3/t15-/m1/s1
• InChIKey: QIBVMUNZIRXJQJ-OAHLLOKOSA-N
• XLogP: 3.54
• TPSA: 113.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.49
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile?

The IUPAC name of 4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile (CID 163210539) is 4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile.

What is the SMILES notation for 4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile?

The canonical SMILES for 4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile is C[C@@H](O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1-c1ccc(C#N)cc1.

What is the InChIKey of 4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile?

The InChIKey is QIBVMUNZIRXJQJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H17N5O3S/c1-15(29)22-26-20-14-25-23-19(21(20)28(22)17-9-7-16(13-24)8-10-17)11-12-27(23)32(30,31)18-5-3-2-4-6-18/h2-12,14-15,29H,1H3/t15-/m1/s1.

What are the key properties of 4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile?

4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile has a molecular weight of 443.49 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile is sourced from PubChem (CID 163210539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).