N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C66H54Cl3F6N9O9S6 — CID 159660135

About N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 159660135) has the molecular formula C66H54Cl3F6N9O9S6 and a molecular weight of 1529.96 g/mol. Its IUPAC name is N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 159660135
• Molecular Formula: C66H54Cl3F6N9O9S6
• Molecular Weight: 1529.96 g/mol
• Exact Mass: 1527.13
• IUPAC Name: N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(S(=O)(=O)C2=NCc3ncc(-c4ccc(Cl)cc4)cc32)c1F.CCCS(=O)(=O)Nc1ccc(F)c(S(=O)C2=NCc3ncc(-c4ccc(Cl)cc4)cc32)c1F.CCCS(=O)(=O)Nc1ccc(F)c(SC2=NCc3ncc(-c4ccc(Cl)cc4)cc32)c1F
• InChI: InChI=1S/C22H18ClF2N3O4S2.C22H18ClF2N3O3S2.C22H18ClF2N3O2S2/c1-2-9-33(29,30)28-18-8-7-17(24)21(20(18)25)34(31,32)22-16-10-14(11-26-19(16)12-27-22)13-3-5-15(23)6-4-13;1-2-9-33(30,31)28-18-8-7-17(24)21(20(18)25)32(29)22-16-10-14(11-26-19(16)12-27-22)13-3-5-15(23)6-4-13;1-2-9-32(29,30)28-18-8-7-17(24)21(20(18)25)31-22-16-10-14(11-26-19(16)12-27-22)13-3-5-15(23)6-4-13/h3-8,10-11,28H,2,9,12H2,1H3;3-8,10-11,28H,2,9,12H2,1H3;3-8,10-11,28H,2,9,12H2,1H3
• InChIKey: MSRQOVMWXMUPCR-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 265.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.96
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 159660135) is N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(S(=O)(=O)C2=NCc3ncc(-c4ccc(Cl)cc4)cc32)c1F.CCCS(=O)(=O)Nc1ccc(F)c(S(=O)C2=NCc3ncc(-c4ccc(Cl)cc4)cc32)c1F.CCCS(=O)(=O)Nc1ccc(F)c(SC2=NCc3ncc(-c4ccc(Cl)cc4)cc32)c1F.

What is the InChIKey of N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is MSRQOVMWXMUPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O4S2.C22H18ClF2N3O3S2.C22H18ClF2N3O2S2/c1-2-9-33(29,30)28-18-8-7-17(24)21(20(18)25)34(31,32)22-16-10-14(11-26-19(16)12-27-22)13-3-5-15(23)6-4-13;1-2-9-33(30,31)28-18-8-7-17(24)21(20(18)25)32(29)22-16-10-14(11-26-19(16)12-27-22)13-3-5-15(23)6-4-13;1-2-9-32(29,30)28-18-8-7-17(24)21(20(18)25)31-22-16-10-14(11-26-19(16)12-27-22)13-3-5-15(23)6-4-13/h3-8,10-11,28H,2,9,12H2,1H3;3-8,10-11,28H,2,9,12H2,1H3;3-8,10-11,28H,2,9,12H2,1H3.

What are the key properties of N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 1529.96 g/mol, XLogP of 15.35, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfinyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[3-(4-chlorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]sulfonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 159660135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).