N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide

C26H27N3O4S — CID 41049007

About N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide

N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide (PubChem CID 41049007) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide
• PubChem CID: 41049007
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C26H27N3O4S/c30-25(14-9-19-5-2-1-3-6-19)27-22-10-12-23(13-11-22)34(32,33)28-16-20-15-21(18-28)24-7-4-8-26(31)29(24)17-20/h1-8,10-13,20-21H,9,14-18H2,(H,27,30)/t20-,21+/m1/s1
• InChIKey: ATYZOYNAVOEBRG-RTWAWAEBSA-N
• XLogP: 3.23
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide?

The IUPAC name of N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide (CID 41049007) is N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide.

What is the SMILES notation for N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide?

The canonical SMILES for N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide?

The InChIKey is ATYZOYNAVOEBRG-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H27N3O4S/c30-25(14-9-19-5-2-1-3-6-19)27-22-10-12-23(13-11-22)34(32,33)28-16-20-15-21(18-28)24-7-4-8-26(31)29(24)17-20/h1-8,10-13,20-21H,9,14-18H2,(H,27,30)/t20-,21+/m1/s1.

What are the key properties of N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide?

N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide has a molecular weight of 477.59 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 41049007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).