[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone

C29H25FN4O3S — CID 163604878

About [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone

[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone (PubChem CID 163604878) has the molecular formula C29H25FN4O3S and a molecular weight of 528.61 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
• PubChem CID: 163604878
• Molecular Formula: C29H25FN4O3S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.16
• IUPAC Name: [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
• SMILES: Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(nnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1
• InChI: InChI=1S/C29H25FN4O3S/c1-19-5-12-23(13-6-19)38(36,37)24-14-7-20-16-27-26(32-33-34(27)22-10-8-21(30)9-11-22)18-29(20,17-24)28(35)25-4-2-3-15-31-25/h2-6,8-13,15-16,24H,7,14,17-18H2,1H3/t24-,29+/m0/s1
• InChIKey: KAQOEMXBRDSRRO-PWUYWRBVSA-N
• XLogP: 4.95
• TPSA: 94.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone?

The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone (CID 163604878) is [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone.

What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone?

The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone is Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(nnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1.

What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone?

The InChIKey is KAQOEMXBRDSRRO-PWUYWRBVSA-N. The full InChI is InChI=1S/C29H25FN4O3S/c1-19-5-12-23(13-6-19)38(36,37)24-14-7-20-16-27-26(32-33-34(27)22-10-8-21(30)9-11-22)18-29(20,17-24)28(35)25-4-2-3-15-31-25/h2-6,8-13,15-16,24H,7,14,17-18H2,1H3/t24-,29+/m0/s1.

What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone?

[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 528.61 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 163604878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).