2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

C93H106F3N19O8S2 — CID 158031413

About 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 158031413) has the molecular formula C93H106F3N19O8S2 and a molecular weight of 1739.12 g/mol. Its IUPAC name is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
• PubChem CID: 158031413
• Molecular Formula: C93H106F3N19O8S2
• Molecular Weight: 1739.12 g/mol
• Exact Mass: 1737.79
• IUPAC Name: 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3cc(F)c(F)cc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3S(N)(=O)=O)CC2)nc1NC1CCN(c2ccccc2C#N)CC1.Cc1cccc(N2CCN(C(=O)c3cc(NC4CCN(c5ccccc5C#N)CC4)c(C)cc3C)C[C@H]2CO)n1
• InChI: InChI=1S/C32H38N6O2.C31H34F2N6O3S.C30H34FN7O3S/c1-22-17-23(2)29(35-26-11-13-36(14-12-26)30-9-5-4-8-25(30)19-33)18-28(22)32(40)37-15-16-38(27(20-37)21-39)31-10-6-7-24(3)34-31;1-20-15-21(2)27(36-23-7-9-37(10-8-23)28-6-4-3-5-22(28)19-34)16-24(20)31(40)39-13-11-38(12-14-39)29-17-25(32)26(33)18-30(29)43(35,41)42;1-20-17-21(2)29(34-24-9-11-36(12-10-24)25-6-4-3-5-22(25)19-32)35-28(20)30(39)38-15-13-37(14-16-38)26-8-7-23(31)18-27(26)42(33,40)41/h4-10,17-18,26-27,35,39H,11-16,20-21H2,1-3H3;3-6,15-18,23,36H,7-14H2,1-2H3,(H2,35,41,42);3-8,17-18,24H,9-16H2,1-2H3,(H,34,35)(H2,33,40,41)/t27-;;/m0../s1
• InChIKey: FHFJZYVDNKUBJZ-LPCSYZHESA-N
• XLogP: 11.83
• TPSA: 354.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1739.12
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (CID 158031413) is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3cc(F)c(F)cc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3S(N)(=O)=O)CC2)nc1NC1CCN(c2ccccc2C#N)CC1.Cc1cccc(N2CCN(C(=O)c3cc(NC4CCN(c5ccccc5C#N)CC4)c(C)cc3C)C[C@H]2CO)n1.

What is the InChIKey of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?

The InChIKey is FHFJZYVDNKUBJZ-LPCSYZHESA-N. The full InChI is InChI=1S/C32H38N6O2.C31H34F2N6O3S.C30H34FN7O3S/c1-22-17-23(2)29(35-26-11-13-36(14-12-26)30-9-5-4-8-25(30)19-33)18-28(22)32(40)37-15-16-38(27(20-37)21-39)31-10-6-7-24(3)34-31;1-20-15-21(2)27(36-23-7-9-37(10-8-23)28-6-4-3-5-22(28)19-34)16-24(20)31(40)39-13-11-38(12-14-39)29-17-25(32)26(33)18-30(29)43(35,41)42;1-20-17-21(2)29(34-24-9-11-36(12-10-24)25-6-4-3-5-22(25)19-32)35-28(20)30(39)38-15-13-37(14-16-38)26-8-7-23(31)18-27(26)42(33,40)41/h4-10,17-18,26-27,35,39H,11-16,20-21H2,1-3H3;3-6,15-18,23,36H,7-14H2,1-2H3,(H2,35,41,42);3-8,17-18,24H,9-16H2,1-2H3,(H,34,35)(H2,33,40,41)/t27-;;/m0../s1.

What are the key properties of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?

2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 1739.12 g/mol, XLogP of 11.83, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-4,5-difluorobenzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]-5-fluorobenzenesulfonamide;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 158031413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).