N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate

C30H41ClN2O9S — CID 159321450

About N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate

N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate (PubChem CID 159321450) has the molecular formula C30H41ClN2O9S and a molecular weight of 641.18 g/mol. Its IUPAC name is N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate
• PubChem CID: 159321450
• Molecular Formula: C30H41ClN2O9S
• Molecular Weight: 641.18 g/mol
• Exact Mass: 640.22
• IUPAC Name: N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)N(C)CCOOCCCCl.C=C(C)C(=O)Oc1ccc(NCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C20H23NO6S.C10H18ClNO3/c1-15(2)20(22)27-18-8-6-17(7-9-18)21-14-25-12-13-26-28(23,24)19-10-4-16(3)5-11-19;1-9(2)10(13)12(3)6-8-15-14-7-4-5-11/h4-11,21H,1,12-14H2,2-3H3;1,4-8H2,2-3H3
• InChIKey: LDUYEKFJPRVXJW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.18
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate?

The IUPAC name of N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate (CID 159321450) is N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)N(C)CCOOCCCCl.C=C(C)C(=O)Oc1ccc(NCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate?

The InChIKey is LDUYEKFJPRVXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S.C10H18ClNO3/c1-15(2)20(22)27-18-8-6-17(7-9-18)21-14-25-12-13-26-28(23,24)19-10-4-16(3)5-11-19;1-9(2)10(13)12(3)6-8-15-14-7-4-5-11/h4-11,21H,1,12-14H2,2-3H3;1,4-8H2,2-3H3.

What are the key properties of N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate?

N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate has a molecular weight of 641.18 g/mol, XLogP of 4.87, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloropropylperoxy)ethyl]-N,2-dimethylprop-2-enamide;[4-[2-(4-methylphenyl)sulfonyloxyethoxymethylamino]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 159321450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).