4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide

C28H31N3O4S — CID 40855893

About 4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide

4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide (PubChem CID 40855893) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
• PubChem CID: 40855893
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: 4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)cc1
• InChI: InChI=1S/C28H31N3O4S/c1-28(2,3)22-9-7-20(8-10-22)27(33)29-23-11-13-24(14-12-23)36(34,35)30-16-19-15-21(18-30)25-5-4-6-26(32)31(25)17-19/h4-14,19,21H,15-18H2,1-3H3,(H,29,33)/t19-,21+/m1/s1
• InChIKey: DNVQEMQODGHNSA-CTNGQTDRSA-N
• XLogP: 4.21
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide (CID 40855893) is 4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)cc1.

What is the InChIKey of 4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide?

The InChIKey is DNVQEMQODGHNSA-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-28(2,3)22-9-7-20(8-10-22)27(33)29-23-11-13-24(14-12-23)36(34,35)30-16-19-15-21(18-30)25-5-4-6-26(32)31(25)17-19/h4-14,19,21H,15-18H2,1-3H3,(H,29,33)/t19-,21+/m1/s1.

What are the key properties of 4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide?

4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide has a molecular weight of 505.64 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide is sourced from PubChem (CID 40855893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).