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

C25H25N3O4S — CID 99977735

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

3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide (PubChem CID 99977735) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
• PubChem CID: 99977735
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: 3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
• SMILES: Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)c1
• InChI: InChI=1S/C25H25N3O4S/c1-17-4-2-5-19(12-17)25(30)26-21-8-10-22(11-9-21)33(31,32)27-14-18-13-20(16-27)23-6-3-7-24(29)28(23)15-18/h2-12,18,20H,13-16H2,1H3,(H,26,30)/t18-,20+/m0/s1
• InChIKey: YBBQNWRHBKOWAL-AZUAARDMSA-N
• XLogP: 3.22
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide (CID 99977735) is 3-methyl-N-[4-[[(1R,9R)-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 3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide?

The canonical SMILES for 3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)c1.

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

The InChIKey is YBBQNWRHBKOWAL-AZUAARDMSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-17-4-2-5-19(12-17)25(30)26-21-8-10-22(11-9-21)33(31,32)27-14-18-13-20(16-27)23-6-3-7-24(29)28(23)15-18/h2-12,18,20H,13-16H2,1H3,(H,26,30)/t18-,20+/m0/s1.

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

3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide has a molecular weight of 463.56 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide is sourced from PubChem (CID 99977735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).