5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C28H30N4O4S — CID 90591426

About 5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 90591426) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

• Compound Name: 5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
• PubChem CID: 90591426
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: 5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
• SMILES: CCCCn1c(C(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)cc2c(=O)n3ccccc3nc21
• InChI: InChI=1S/C28H30N4O4S/c1-2-3-14-30-24(18-23-26(30)29-25-11-7-8-15-31(25)27(23)33)28(34)32-19-12-13-20(32)17-22(16-19)37(35,36)21-9-5-4-6-10-21/h4-11,15,18-20,22H,2-3,12-14,16-17H2,1H3
• InChIKey: HCNNPFZDSBZMML-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 93.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?

The IUPAC name of 5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 90591426) is 5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

What is the SMILES notation for 5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?

The canonical SMILES for 5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CCCCn1c(C(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)cc2c(=O)n3ccccc3nc21.

What is the InChIKey of 5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?

The InChIKey is HCNNPFZDSBZMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-2-3-14-30-24(18-23-26(30)29-25-11-7-8-15-31(25)27(23)33)28(34)32-19-12-13-20(32)17-22(16-19)37(35,36)21-9-5-4-6-10-21/h4-11,15,18-20,22H,2-3,12-14,16-17H2,1H3.

What are the key properties of 5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?

5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 518.64 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 90591426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).