2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide

C31H37N7O3S — CID 134493293

About 2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide

2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 134493293) has the molecular formula C31H37N7O3S and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide
• PubChem CID: 134493293
• Molecular Formula: C31H37N7O3S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)[C@H](C)C2)cc1NC1CCN(c2ccccc2C#N)CC1
• InChI: InChI=1S/C31H37N7O3S/c1-21-17-22(2)27(35-25-10-13-36(14-11-25)28-8-5-4-7-24(28)19-32)18-26(21)31(39)37-15-16-38(23(3)20-37)30-29(42(33,40)41)9-6-12-34-30/h4-9,12,17-18,23,25,35H,10-11,13-16,20H2,1-3H3,(H2,33,40,41)/t23-/m1/s1
• InChIKey: RSFCLJUBFBZSLP-HSZRJFAPSA-N
• XLogP: 3.65
• TPSA: 135.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide?

The IUPAC name of 2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide (CID 134493293) is 2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide.

What is the SMILES notation for 2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide?

The canonical SMILES for 2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)[C@H](C)C2)cc1NC1CCN(c2ccccc2C#N)CC1.

What is the InChIKey of 2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide?

The InChIKey is RSFCLJUBFBZSLP-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37N7O3S/c1-21-17-22(2)27(35-25-10-13-36(14-11-25)28-8-5-4-7-24(28)19-32)18-26(21)31(39)37-15-16-38(23(3)20-37)30-29(42(33,40)41)9-6-12-34-30/h4-9,12,17-18,23,25,35H,10-11,13-16,20H2,1-3H3,(H2,33,40,41)/t23-/m1/s1.

What are the key properties of 2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide?

2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 587.75 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 134493293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).