2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide

C32H40N6O2S — CID 148977879

About 2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide

2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 148977879) has the molecular formula C32H40N6O2S and a molecular weight of 572.78 g/mol. Its IUPAC name is 2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide
• PubChem CID: 148977879
• Molecular Formula: C32H40N6O2S
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.29
• IUPAC Name: 2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide
• SMILES: Cc1cc(C)c(N[C@@H]2CCN(c3ccccc3C#N)C[C@H]2C)cc1CN1CCN(c2ccccc2S(N)(=O)=O)CC1
• InChI: InChI=1S/C32H40N6O2S/c1-23-18-24(2)29(35-28-12-13-38(21-25(28)3)30-9-5-4-8-26(30)20-33)19-27(23)22-36-14-16-37(17-15-36)31-10-6-7-11-32(31)41(34,39)40/h4-11,18-19,25,28,35H,12-17,21-22H2,1-3H3,(H2,34,39,40)/t25-,28-/m1/s1
• InChIKey: PVDQFPUZPKCDRV-LEAFIULHSA-N
• XLogP: 4.47
• TPSA: 105.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide?

The IUPAC name of 2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide (CID 148977879) is 2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide.

What is the SMILES notation for 2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide?

The canonical SMILES for 2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide is Cc1cc(C)c(N[C@@H]2CCN(c3ccccc3C#N)C[C@H]2C)cc1CN1CCN(c2ccccc2S(N)(=O)=O)CC1.

What is the InChIKey of 2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide?

The InChIKey is PVDQFPUZPKCDRV-LEAFIULHSA-N. The full InChI is InChI=1S/C32H40N6O2S/c1-23-18-24(2)29(35-28-12-13-38(21-25(28)3)30-9-5-4-8-26(30)20-33)19-27(23)22-36-14-16-37(17-15-36)31-10-6-7-11-32(31)41(34,39)40/h4-11,18-19,25,28,35H,12-17,21-22H2,1-3H3,(H2,34,39,40)/t25-,28-/m1/s1.

What are the key properties of 2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide?

2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 572.78 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 148977879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).