2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate

C29H31Cl3N4O5S — CID 173237305

About 2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate

2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 173237305) has the molecular formula C29H31Cl3N4O5S and a molecular weight of 654.02 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
• PubChem CID: 173237305
• Molecular Formula: C29H31Cl3N4O5S
• Molecular Weight: 654.02 g/mol
• Exact Mass: 652.11
• IUPAC Name: 2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OCC(Cl)(Cl)Cl)c1cccc(CN(CC(C)C)C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
• InChI: InChI=1S/C29H31Cl3N4O5S/c1-19(2)16-36(17-21-6-5-7-23(14-21)27(33)35-28(38)41-18-29(30,31)32)26(37)15-20-10-12-22(13-11-20)24-8-3-4-9-25(24)42(34,39)40/h3-14,19H,15-18H2,1-2H3,(H2,33,35,38)(H2,34,39,40)
• InChIKey: AOSMFEQDOWZLAA-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 142.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.02
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (CID 173237305) is 2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCC(Cl)(Cl)Cl)c1cccc(CN(CC(C)C)C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.

What is the InChIKey of 2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The InChIKey is AOSMFEQDOWZLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3N4O5S/c1-19(2)16-36(17-21-6-5-7-23(14-21)27(33)35-28(38)41-18-29(30,31)32)26(37)15-20-10-12-22(13-11-20)24-8-3-4-9-25(24)42(34,39)40/h3-14,19H,15-18H2,1-2H3,(H2,33,35,38)(H2,34,39,40).

What are the key properties of 2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 654.02 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173237305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).