3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide

C25H27FN4O3S — CID 118059664

About 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide

3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide (PubChem CID 118059664) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide
• PubChem CID: 118059664
• Molecular Formula: C25H27FN4O3S
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.18
• IUPAC Name: 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cccc(S(N)(=O)=O)c3)cn(CC3(F)CCCCC3)c2c1
• InChI: InChI=1S/C25H27FN4O3S/c1-16-23(17(2)33-29-16)19-12-22-24(28-13-19)21(18-7-6-8-20(11-18)34(27,31)32)14-30(22)15-25(26)9-4-3-5-10-25/h6-8,11-14H,3-5,9-10,15H2,1-2H3,(H2,27,31,32)
• InChIKey: BPNNBMAQCMWXSS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 104.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide?

The IUPAC name of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide (CID 118059664) is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide.

What is the SMILES notation for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide?

The canonical SMILES for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide is Cc1noc(C)c1-c1cnc2c(-c3cccc(S(N)(=O)=O)c3)cn(CC3(F)CCCCC3)c2c1.

What is the InChIKey of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide?

The InChIKey is BPNNBMAQCMWXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-16-23(17(2)33-29-16)19-12-22-24(28-13-19)21(18-7-6-8-20(11-18)34(27,31)32)14-30(22)15-25(26)9-4-3-5-10-25/h6-8,11-14H,3-5,9-10,15H2,1-2H3,(H2,27,31,32).

What are the key properties of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide?

3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide has a molecular weight of 482.58 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide is sourced from PubChem (CID 118059664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).