N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide

C28H27N5O3S — CID 118059410

About N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide

N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide (PubChem CID 118059410) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide
• PubChem CID: 118059410
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(S(=O)(=O)NC4CC4)cc3)cn([C@@H](C)c3ccccn3)c2c1
• InChI: InChI=1S/C28H27N5O3S/c1-17-27(19(3)36-31-17)21-14-26-28(30-15-21)24(16-33(26)18(2)25-6-4-5-13-29-25)20-7-11-23(12-8-20)37(34,35)32-22-9-10-22/h4-8,11-16,18,22,32H,9-10H2,1-3H3/t18-/m0/s1
• InChIKey: MHRBSELVTSBINE-SFHVURJKSA-N
• XLogP: 5.42
• TPSA: 102.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide (CID 118059410) is N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide.

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

The canonical SMILES for N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide is Cc1noc(C)c1-c1cnc2c(-c3ccc(S(=O)(=O)NC4CC4)cc3)cn([C@@H](C)c3ccccn3)c2c1.

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

The InChIKey is MHRBSELVTSBINE-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-17-27(19(3)36-31-17)21-14-26-28(30-15-21)24(16-33(26)18(2)25-6-4-5-13-29-25)20-7-11-23(12-8-20)37(34,35)32-22-9-10-22/h4-8,11-16,18,22,32H,9-10H2,1-3H3/t18-/m0/s1.

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

N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide has a molecular weight of 513.62 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide is sourced from PubChem (CID 118059410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).