2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide

C21H23Cl3N2O4S — CID 43898435

About 2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide

2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 43898435) has the molecular formula C21H23Cl3N2O4S and a molecular weight of 505.85 g/mol. Its IUPAC name is 2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
• PubChem CID: 43898435
• Molecular Formula: C21H23Cl3N2O4S
• Molecular Weight: 505.85 g/mol
• Exact Mass: 504.04
• IUPAC Name: 2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
• SMILES: Cc1ccc2c(c1)C(NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)CC(C)(C)O2
• InChI: InChI=1S/C21H23Cl3N2O4S/c1-12-5-6-19-13(7-12)17(10-21(2,3)30-19)25-20(27)11-26(31(4,28)29)18-9-15(23)14(22)8-16(18)24/h5-9,17H,10-11H2,1-4H3,(H,25,27)
• InChIKey: UKRXAAAMLYMSIW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.85
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?

The IUPAC name of 2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 43898435) is 2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide.

What is the SMILES notation for 2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?

The canonical SMILES for 2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide is Cc1ccc2c(c1)C(NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)CC(C)(C)O2.

What is the InChIKey of 2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?

The InChIKey is UKRXAAAMLYMSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl3N2O4S/c1-12-5-6-19-13(7-12)17(10-21(2,3)30-19)25-20(27)11-26(31(4,28)29)18-9-15(23)14(22)8-16(18)24/h5-9,17H,10-11H2,1-4H3,(H,25,27).

What are the key properties of 2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?

2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 505.85 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 43898435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).