(6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C26H26N2O4S — CID 92733167

About (6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 92733167) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is (6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 92733167
• Molecular Formula: C26H26N2O4S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.16
• IUPAC Name: (6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1
• InChI: InChI=1S/C26H26N2O4S/c1-2-7-18-13-15-19(16-14-18)33(30,31)28-22-10-4-3-8-20(22)27-21-9-5-11-23(29)25(21)26(28)24-12-6-17-32-24/h3-4,6,8,10,12-17,26-27H,2,5,7,9,11H2,1H3/t26-/m0/s1
• InChIKey: ITFXVIWOJBJBBS-SANMLTNESA-N
• XLogP: 5.60
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 92733167) is (6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1.

What is the InChIKey of (6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is ITFXVIWOJBJBBS-SANMLTNESA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-2-7-18-13-15-19(16-14-18)33(30,31)28-22-10-4-3-8-20(22)27-21-9-5-11-23(29)25(21)26(28)24-12-6-17-32-24/h3-4,6,8,10,12-17,26-27H,2,5,7,9,11H2,1H3/t26-/m0/s1.

What are the key properties of (6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 462.57 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 92733167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).