N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide

C29H21ClFN3O5S — CID 146302471

About N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide

N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 146302471) has the molecular formula C29H21ClFN3O5S and a molecular weight of 578.02 g/mol. Its IUPAC name is N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
• PubChem CID: 146302471
• Molecular Formula: C29H21ClFN3O5S
• Molecular Weight: 578.02 g/mol
• Exact Mass: 577.09
• IUPAC Name: N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
• SMILES: O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cc4c(cc3Cl)OCCO4)cc12
• InChI: InChI=1S/C29H21ClFN3O5S/c30-23-13-26-25(38-9-10-39-26)12-20(23)18-11-21-22(15-33-29(21)32-14-18)28(35)19-7-4-8-24(27(19)31)34-40(36,37)16-17-5-2-1-3-6-17/h1-8,11-15,34H,9-10,16H2,(H,32,33)
• InChIKey: MATCUWKEZMKGMP-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.02
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?

The IUPAC name of N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide (CID 146302471) is N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide.

What is the SMILES notation for N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?

The canonical SMILES for N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide is O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cc4c(cc3Cl)OCCO4)cc12.

What is the InChIKey of N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?

The InChIKey is MATCUWKEZMKGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O5S/c30-23-13-26-25(38-9-10-39-26)12-20(23)18-11-21-22(15-33-29(21)32-14-18)28(35)19-7-4-8-24(27(19)31)34-40(36,37)16-17-5-2-1-3-6-17/h1-8,11-15,34H,9-10,16H2,(H,32,33).

What are the key properties of N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?

N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 578.02 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 146302471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).