2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide

C₃₃H₄₀N₆O₃S — CID 153041182

About 2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide

2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 153041182) has the molecular formula C₃₃H₄₀N₆O₃S and a molecular weight of 600.79 g/mol. Its IUPAC name is 2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
• PubChem CID: 153041182
• Molecular Formula: C₃₃H₄₀N₆O₃S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.29
• IUPAC Name: 2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1C[C@@H]1CCN(c2ccccc2C#N)C[C@H]1C
• InChI: InChI=1S/C33H40N6O3S/c1-22-18-23(2)31(33(40)38-16-14-37(15-17-38)32-30(43(35,41)42)10-7-12-36-32)25(4)28(22)19-26-11-13-39(21-24(26)3)29-9-6-5-8-27(29)20-34/h5-10,12,18,24,26H,11,13-17,19,21H2,1-4H3,(H2,35,41,42)/t24-,26+/m1/s1
• InChIKey: VFSIPOATWRZNQF-RSXGOPAZSA-N
• XLogP: 4.19
• TPSA: 123.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?

The IUPAC name of 2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide (CID 153041182) is 2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide.

What is the SMILES notation for 2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?

The canonical SMILES for 2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1C[C@@H]1CCN(c2ccccc2C#N)C[C@H]1C.

What is the InChIKey of 2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?

The InChIKey is VFSIPOATWRZNQF-RSXGOPAZSA-N. The full InChI is InChI=1S/C33H40N6O3S/c1-22-18-23(2)31(33(40)38-16-14-37(15-17-38)32-30(43(35,41)42)10-7-12-36-32)25(4)28(22)19-26-11-13-39(21-24(26)3)29-9-6-5-8-27(29)20-34/h5-10,12,18,24,26H,11,13-17,19,21H2,1-4H3,(H2,35,41,42)/t24-,26+/m1/s1.

What are the key properties of 2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?

2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 600.79 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 153041182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153041182 — identifiers, structure, computed properties (public domain)

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