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

C27H27Cl3N4O5S — CID 173237402

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

2,2,2-trichloroethyl N-[3-[[ethyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 173237402) has the molecular formula C27H27Cl3N4O5S and a molecular weight of 625.96 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[3-[[ethyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[3-[[ethyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
• PubChem CID: 173237402
• Molecular Formula: C27H27Cl3N4O5S
• Molecular Weight: 625.96 g/mol
• Exact Mass: 624.08
• IUPAC Name: 2,2,2-trichloroethyl N-[3-[[ethyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OCC(Cl)(Cl)Cl)c1cccc(CN(CC)C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
• InChI: InChI=1S/C27H27Cl3N4O5S/c1-2-34(16-19-6-5-7-21(14-19)25(31)33-26(36)39-17-27(28,29)30)24(35)15-18-10-12-20(13-11-18)22-8-3-4-9-23(22)40(32,37)38/h3-14H,2,15-17H2,1H3,(H2,31,33,36)(H2,32,37,38)
• InChIKey: IWJYYZVQTASJKP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 142.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.96
LogP ≤ 5	5.01
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-[[ethyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[3-[[ethyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (CID 173237402) is 2,2,2-trichloroethyl N-[3-[[ethyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.

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

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

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

The InChIKey is IWJYYZVQTASJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3N4O5S/c1-2-34(16-19-6-5-7-21(14-19)25(31)33-26(36)39-17-27(28,29)30)24(35)15-18-10-12-20(13-11-18)22-8-3-4-9-23(22)40(32,37)38/h3-14H,2,15-17H2,1H3,(H2,31,33,36)(H2,32,37,38).

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

2,2,2-trichloroethyl N-[3-[[ethyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 625.96 g/mol, XLogP of 5.01, 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 N-[3-[[ethyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173237402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).