N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide

C32H66N2O4S2 — CID 11657324

About N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide

N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide (PubChem CID 11657324) has the molecular formula C32H66N2O4S2 and a molecular weight of 607.02 g/mol. Its IUPAC name is N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide
• PubChem CID: 11657324
• Molecular Formula: C32H66N2O4S2
• Molecular Weight: 607.02 g/mol
• Exact Mass: 606.45
• IUPAC Name: N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide
• SMILES: CCCCCCCCCC[C@H](/C=C/[C@@H](CCCCCCCCCC)NS(=O)(=O)C(C)(C)C)NS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C32H66N2O4S2/c1-9-11-13-15-17-19-21-23-25-29(33-39(35,36)31(3,4)5)27-28-30(34-40(37,38)32(6,7)8)26-24-22-20-18-16-14-12-10-2/h27-30,33-34H,9-26H2,1-8H3/b28-27+/t29-,30-/m1/s1
• InChIKey: DYILKWVURJVNMM-CQZOVRHBSA-N
• XLogP: 8.78
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.02
LogP ≤ 5	8.78
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-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide (CID 11657324) is N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide is CCCCCCCCCC[C@H](/C=C/[C@@H](CCCCCCCCCC)NS(=O)(=O)C(C)(C)C)NS(=O)(=O)C(C)(C)C.

What is the InChIKey of N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide?

The InChIKey is DYILKWVURJVNMM-CQZOVRHBSA-N. The full InChI is InChI=1S/C32H66N2O4S2/c1-9-11-13-15-17-19-21-23-25-29(33-39(35,36)31(3,4)5)27-28-30(34-40(37,38)32(6,7)8)26-24-22-20-18-16-14-12-10-2/h27-30,33-34H,9-26H2,1-8H3/b28-27+/t29-,30-/m1/s1.

What are the key properties of N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide?

N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 607.02 g/mol, XLogP of 8.78, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 11657324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).