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

C26H24N4O4S — CID 162802389

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

N-[4-[[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide (PubChem CID 162802389) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[4-[[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide
• PubChem CID: 162802389
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: N-[4-[[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2c(-c4cccc(C#N)c4)ccc(=O)n2C3)cc1
• InChI: InChI=1S/C26H24N4O4S/c1-17(31)28-22-5-7-23(8-6-22)35(33,34)29-14-19-12-21(16-29)26-24(9-10-25(32)30(26)15-19)20-4-2-3-18(11-20)13-27/h2-11,19,21H,12,14-16H2,1H3,(H,28,31)/t19-,21-/m1/s1
• InChIKey: CZEVNHIPMSPFHB-TZIWHRDSSA-N
• XLogP: 3.15
• TPSA: 112.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide (CID 162802389) is N-[4-[[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2c(-c4cccc(C#N)c4)ccc(=O)n2C3)cc1.

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

The InChIKey is CZEVNHIPMSPFHB-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-17(31)28-22-5-7-23(8-6-22)35(33,34)29-14-19-12-21(16-29)26-24(9-10-25(32)30(26)15-19)20-4-2-3-18(11-20)13-27/h2-11,19,21H,12,14-16H2,1H3,(H,28,31)/t19-,21-/m1/s1.

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

N-[4-[[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide has a molecular weight of 488.57 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 162802389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).