N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide

C28H54N2O4S2 — CID 24749885

About N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide

N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide (PubChem CID 24749885) has the molecular formula C28H54N2O4S2 and a molecular weight of 546.88 g/mol. Its IUPAC name is N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide
• PubChem CID: 24749885
• Molecular Formula: C28H54N2O4S2
• Molecular Weight: 546.88 g/mol
• Exact Mass: 546.35
• IUPAC Name: N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide
• SMILES: C=CCCCCCC[C@H](/C=C/[C@@H](CCCCCCC=C)NS(=O)(=O)C(C)(C)C)NS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C28H54N2O4S2/c1-9-11-13-15-17-19-21-25(29-35(31,32)27(3,4)5)23-24-26(22-20-18-16-14-12-10-2)30-36(33,34)28(6,7)8/h9-10,23-26,29-30H,1-2,11-22H2,3-8H3/b24-23+/t25-,26-/m1/s1
• InChIKey: ZRIGEPIFDLJTKW-WOMBWFPISA-N
• XLogP: 6.77
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.88
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide (CID 24749885) is N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide is C=CCCCCCC[C@H](/C=C/[C@@H](CCCCCCC=C)NS(=O)(=O)C(C)(C)C)NS(=O)(=O)C(C)(C)C.

What is the InChIKey of N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide?

The InChIKey is ZRIGEPIFDLJTKW-WOMBWFPISA-N. The full InChI is InChI=1S/C28H54N2O4S2/c1-9-11-13-15-17-19-21-25(29-35(31,32)27(3,4)5)23-24-26(22-20-18-16-14-12-10-2)30-36(33,34)28(6,7)8/h9-10,23-26,29-30H,1-2,11-22H2,3-8H3/b24-23+/t25-,26-/m1/s1.

What are the key properties of N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide?

N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 546.88 g/mol, XLogP of 6.77, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 24749885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).