5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C36H35N5O6S2 — CID 118552009

About 5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118552009) has the molecular formula C36H35N5O6S2 and a molecular weight of 697.84 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 118552009
• Molecular Formula: C36H35N5O6S2
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.20
• IUPAC Name: 5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)cc2)CC1
• InChI: InChI=1S/C36H35N5O6S2/c1-48(42,43)40-19-17-39(18-20-40)29-10-7-26(8-11-29)34-24-33-32(13-16-38-36(33)41(34)49(44,45)31-5-3-2-4-6-31)27-9-12-35(28(23-27)25-37)47-30-14-21-46-22-15-30/h2-13,16,23-24,30H,14-15,17-22H2,1H3
• InChIKey: KJIWYJVQFOHVMO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 134.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118552009) is 5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)cc2)CC1.

What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is KJIWYJVQFOHVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O6S2/c1-48(42,43)40-19-17-39(18-20-40)29-10-7-26(8-11-29)34-24-33-32(13-16-38-36(33)41(34)49(44,45)31-5-3-2-4-6-31)27-9-12-35(28(23-27)25-37)47-30-14-21-46-22-15-30/h2-13,16,23-24,30H,14-15,17-22H2,1H3.

What are the key properties of 5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 697.84 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzenesulfonyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118552009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).