2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide

C26H34FN3O3S — CID 38029094

About 2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide

2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 38029094) has the molecular formula C26H34FN3O3S and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 38029094
• Molecular Formula: C26H34FN3O3S
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.23
• IUPAC Name: 2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CC1=C[C@@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1
• InChI: InChI=1S/C26H34FN3O3S/c1-18(2)25-13-21(14-26(31)30(4)17-20-6-5-11-28-15-20)19(3)12-22(25)16-29-34(32,33)24-9-7-23(27)8-10-24/h5-12,15,18,21-22,25,29H,13-14,16-17H2,1-4H3/t21-,22-,25-/m0/s1
• InChIKey: CYGVLAXVKZFCNE-HWBMXIPRSA-N
• XLogP: 4.40
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide (CID 38029094) is 2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide is CC1=C[C@@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1.

What is the InChIKey of 2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is CYGVLAXVKZFCNE-HWBMXIPRSA-N. The full InChI is InChI=1S/C26H34FN3O3S/c1-18(2)25-13-21(14-26(31)30(4)17-20-6-5-11-28-15-20)19(3)12-22(25)16-29-34(32,33)24-9-7-23(27)8-10-24/h5-12,15,18,21-22,25,29H,13-14,16-17H2,1-4H3/t21-,22-,25-/m0/s1.

What are the key properties of 2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?

2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 487.64 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,5S)-4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 38029094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).