2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate

C28H29Cl3N4O5S — CID 10146088

About 2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate

2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate (PubChem CID 10146088) has the molecular formula C28H29Cl3N4O5S and a molecular weight of 639.99 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate
• PubChem CID: 10146088
• Molecular Formula: C28H29Cl3N4O5S
• Molecular Weight: 639.99 g/mol
• Exact Mass: 638.09
• IUPAC Name: 2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate
• SMILES: [H]/N=C(\OCC(Cl)(Cl)Cl)c1cccc(CN(CC(C)C)C(=O)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
• InChI: InChI=1S/C28H29Cl3N4O5S/c1-18(2)15-35(16-19-6-5-7-21(14-19)25(32)40-17-28(29,30)31)27(37)26(36)34-22-12-10-20(11-13-22)23-8-3-4-9-24(23)41(33,38)39/h3-14,18,32H,15-17H2,1-2H3,(H,34,36)(H2,33,38,39)/b32-25-
• InChIKey: NDCKSJDYVUYSBW-MKCFTUBBSA-N
• XLogP: 5.34
• TPSA: 142.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.99
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate?

The IUPAC name of 2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate (CID 10146088) is 2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate.

What is the SMILES notation for 2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate?

The canonical SMILES for 2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate is [H]/N=C(\OCC(Cl)(Cl)Cl)c1cccc(CN(CC(C)C)C(=O)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.

What is the InChIKey of 2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate?

The InChIKey is NDCKSJDYVUYSBW-MKCFTUBBSA-N. The full InChI is InChI=1S/C28H29Cl3N4O5S/c1-18(2)15-35(16-19-6-5-7-21(14-19)25(32)40-17-28(29,30)31)27(37)26(36)34-22-12-10-20(11-13-22)23-8-3-4-9-24(23)41(33,38)39/h3-14,18,32H,15-17H2,1-2H3,(H,34,36)(H2,33,38,39)/b32-25-.

What are the key properties of 2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate?

2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate has a molecular weight of 639.99 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate is sourced from PubChem (CID 10146088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).