[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid

C21H27BrN2O7S2 — CID 12006230

About [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid

[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid (PubChem CID 12006230) has the molecular formula C21H27BrN2O7S2 and a molecular weight of 563.49 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid.

Molecular Properties

• Compound Name: [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid
• PubChem CID: 12006230
• Molecular Formula: C21H27BrN2O7S2
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.04
• IUPAC Name: [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid
• SMILES: CCN(CC)c1ccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1.O=S(=O)(O)O
• InChI: InChI=1S/C21H25BrN2O3S.H2O4S/c1-4-24(5-2)18-9-7-17(8-10-18)23-20(25)13-27-21(26)14-28-19-11-6-16(22)12-15(19)3;1-5(2,3)4/h6-12H,4-5,13-14H2,1-3H3,(H,23,25);(H2,1,2,3,4)
• InChIKey: MYKAQRVZYVTPAH-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid?

The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid (CID 12006230) is [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid.

What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid?

The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid is CCN(CC)c1ccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1.O=S(=O)(O)O.

What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid?

The InChIKey is MYKAQRVZYVTPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S.H2O4S/c1-4-24(5-2)18-9-7-17(8-10-18)23-20(25)13-27-21(26)14-28-19-11-6-16(22)12-15(19)3;1-5(2,3)4/h6-12H,4-5,13-14H2,1-3H3,(H,23,25);(H2,1,2,3,4).

What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid?

[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid has a molecular weight of 563.49 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid is sourced from PubChem (CID 12006230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).