2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile

C92H107F2N17O8S3 — CID 158266384

About 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile

2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile (PubChem CID 158266384) has the molecular formula C92H107F2N17O8S3 and a molecular weight of 1713.18 g/mol. Its IUPAC name is 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile
• PubChem CID: 158266384
• Molecular Formula: C92H107F2N17O8S3
• Molecular Weight: 1713.18 g/mol
• Exact Mass: 1711.76
• IUPAC Name: 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C)CC1.N#Cc1ccccc1N1CCC(Cc2c(F)ccc(C(=O)N3CCN(c4ccccc4S(N)(=O)=O)CC3)c2F)CC1.[H]N=[S@](C)(=O)c1ccccc1N1CCN(C(=O)c2nc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
• InChI: InChI=1S/C31H37N7O2S.C31H39N5O3S.C30H31F2N5O3S/c1-22-20-23(2)30(34-25-12-14-36(15-13-25)26-9-5-4-8-24(26)21-32)35-29(22)31(39)38-18-16-37(17-19-38)27-10-6-7-11-28(27)41(3,33)40;1-22-8-4-5-9-28(22)34-14-12-25(13-15-34)33-27-21-26(23(2)20-24(27)3)31(37)36-18-16-35(17-19-36)29-10-6-7-11-30(29)40(32,38)39;31-25-10-9-23(30(38)37-17-15-36(16-18-37)27-7-3-4-8-28(27)41(34,39)40)29(32)24(25)19-21-11-13-35(14-12-21)26-6-2-1-5-22(26)20-33/h4-11,20,25,33H,12-19H2,1-3H3,(H,34,35);4-11,20-21,25,33H,12-19H2,1-3H3,(H2,32,38,39);1-10,21H,11-19H2,(H2,34,39,40)/t41-;;/m1../s1
• InChIKey: GIMKKRWLOORDOW-NXGARVHLSA-N
• XLogP: 12.86
• TPSA: 326.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1713.18
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile (CID 158266384) is 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C)CC1.N#Cc1ccccc1N1CCC(Cc2c(F)ccc(C(=O)N3CCN(c4ccccc4S(N)(=O)=O)CC3)c2F)CC1.[H]N=[S@](C)(=O)c1ccccc1N1CCN(C(=O)c2nc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.

What is the InChIKey of 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile?

The InChIKey is GIMKKRWLOORDOW-NXGARVHLSA-N. The full InChI is InChI=1S/C31H37N7O2S.C31H39N5O3S.C30H31F2N5O3S/c1-22-20-23(2)30(34-25-12-14-36(15-13-25)26-9-5-4-8-24(26)21-32)35-29(22)31(39)38-18-16-37(17-19-38)27-10-6-7-11-28(27)41(3,33)40;1-22-8-4-5-9-28(22)34-14-12-25(13-15-34)33-27-21-26(23(2)20-24(27)3)31(37)36-18-16-35(17-19-36)29-10-6-7-11-30(29)40(32,38)39;31-25-10-9-23(30(38)37-17-15-36(16-18-37)27-7-3-4-8-28(27)41(34,39)40)29(32)24(25)19-21-11-13-35(14-12-21)26-6-2-1-5-22(26)20-33/h4-11,20,25,33H,12-19H2,1-3H3,(H,34,35);4-11,20-21,25,33H,12-19H2,1-3H3,(H2,32,38,39);1-10,21H,11-19H2,(H2,34,39,40)/t41-;;/m1../s1.

What are the key properties of 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile?

2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile has a molecular weight of 1713.18 g/mol, XLogP of 12.86, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[[3,5-dimethyl-6-[4-[2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2-pyridinyl]amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 158266384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).