N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile

C108H105Cl5N16O12S4 — CID 167611161

About N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile

N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile (PubChem CID 167611161) has the molecular formula C108H105Cl5N16O12S4 and a molecular weight of 2124.66 g/mol. Its IUPAC name is N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile.

Molecular Properties

• Compound Name: N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile
• PubChem CID: 167611161
• Molecular Formula: C108H105Cl5N16O12S4
• Molecular Weight: 2124.66 g/mol
• Exact Mass: 2120.54
• IUPAC Name: N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile
• SMILES: CC(C)(c1ccc(-c2cnc3c(NS(C)(=O)=O)nccc3c2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.CCCOc1c(Cl)cc(C(C)(C)c2ccc(C3=CCc4nc(CS(C)(=O)=O)ncc43)cc2)cc1C#N.CCCOc1c(Cl)cc(C(C)(C)c2ccc(C3=NCc4c(NS(C)(=O)=O)ncnc43)cc2)cc1C#N.CCCOc1c(Cl)cc(C(C)(C)c2ccc(C3=NCc4nc(CS(C)(=O)=O)ncc43)cc2)cc1C#N
• InChI: InChI=1S/C28H28ClN3O3S.C27H24Cl2N4O3S.C27H27ClN4O3S.C26H26ClN5O3S/c1-5-12-35-27-19(15-30)13-21(14-24(27)29)28(2,3)20-8-6-18(7-9-20)22-10-11-25-23(22)16-31-26(32-25)17-36(4,33)34;1-27(2,22-13-19(15-30)25(23(29)14-22)36-11-9-28)21-6-4-17(5-7-21)20-12-18-8-10-31-26(24(18)32-16-20)33-37(3,34)35;1-5-10-35-26-18(13-29)11-20(12-22(26)28)27(2,3)19-8-6-17(7-9-19)25-21-14-30-24(16-36(4,33)34)32-23(21)15-31-25;1-5-10-35-24-17(13-28)11-19(12-21(24)27)26(2,3)18-8-6-16(7-9-18)22-23-20(14-29-22)25(31-15-30-23)32-36(4,33)34/h6-10,13-14,16H,5,11-12,17H2,1-4H3;4-8,10,12-14,16H,9,11H2,1-3H3,(H,31,33);6-9,11-12,14H,5,10,15-16H2,1-4H3;6-9,11-12,15H,5,10,14H2,1-4H3,(H,30,31,32)
• InChIKey: LBONWSJMYUKQDH-UHFFFAOYSA-N
• XLogP: 21.64
• TPSA: 420.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2124.66
LogP ≤ 5	21.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile?

The IUPAC name of N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile (CID 167611161) is N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile.

What is the SMILES notation for N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile?

The canonical SMILES for N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile is CC(C)(c1ccc(-c2cnc3c(NS(C)(=O)=O)nccc3c2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.CCCOc1c(Cl)cc(C(C)(C)c2ccc(C3=CCc4nc(CS(C)(=O)=O)ncc43)cc2)cc1C#N.CCCOc1c(Cl)cc(C(C)(C)c2ccc(C3=NCc4c(NS(C)(=O)=O)ncnc43)cc2)cc1C#N.CCCOc1c(Cl)cc(C(C)(C)c2ccc(C3=NCc4nc(CS(C)(=O)=O)ncc43)cc2)cc1C#N.

What is the InChIKey of N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile?

The InChIKey is LBONWSJMYUKQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3S.C27H24Cl2N4O3S.C27H27ClN4O3S.C26H26ClN5O3S/c1-5-12-35-27-19(15-30)13-21(14-24(27)29)28(2,3)20-8-6-18(7-9-20)22-10-11-25-23(22)16-31-26(32-25)17-36(4,33)34;1-27(2,22-13-19(15-30)25(23(29)14-22)36-11-9-28)21-6-4-17(5-7-21)20-12-18-8-10-31-26(24(18)32-16-20)33-37(3,34)35;1-5-10-35-26-18(13-29)11-20(12-22(26)28)27(2,3)19-8-6-17(7-9-19)25-21-14-30-24(16-36(4,33)34)32-23(21)15-31-25;1-5-10-35-24-17(13-28)11-19(12-21(24)27)26(2,3)18-8-6-16(7-9-18)22-23-20(14-29-22)25(31-15-30-23)32-36(4,33)34/h6-10,13-14,16H,5,11-12,17H2,1-4H3;4-8,10,12-14,16H,9,11H2,1-3H3,(H,31,33);6-9,11-12,14H,5,10,15-16H2,1-4H3;6-9,11-12,15H,5,10,14H2,1-4H3,(H,30,31,32).

What are the key properties of N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile?

N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile has a molecular weight of 2124.66 g/mol, XLogP of 21.64, 32 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-1,7-naphthyridin-8-yl]methanesulfonamide;N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5H-pyrrolo[3,4-d]pyrimidin-4-yl]methanesulfonamide;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile;3-chloro-5-[2-[4-[2-(methylsulfonylmethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-yl]phenyl]propan-2-yl]-2-propoxybenzonitrile is sourced from PubChem (CID 167611161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).