[4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate

C25H23Cl3N4O6S — CID 173238081

About [4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate

[4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate (PubChem CID 173238081) has the molecular formula C25H23Cl3N4O6S and a molecular weight of 613.91 g/mol. Its IUPAC name is [4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate
• PubChem CID: 173238081
• Molecular Formula: C25H23Cl3N4O6S
• Molecular Weight: 613.91 g/mol
• Exact Mass: 612.04
• IUPAC Name: [4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OCC(Cl)(Cl)Cl)c1cccc(CN(C)C(=O)Oc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
• InChI: InChI=1S/C25H23Cl3N4O6S/c1-32(14-16-5-4-6-18(13-16)22(29)31-23(33)37-15-25(26,27)28)24(34)38-19-11-9-17(10-12-19)20-7-2-3-8-21(20)39(30,35)36/h2-13H,14-15H2,1H3,(H2,29,31,33)(H2,30,35,36)
• InChIKey: ISENTGGNYAVTMA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 151.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.91
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate?

The IUPAC name of [4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate (CID 173238081) is [4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate.

What is the SMILES notation for [4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate?

The canonical SMILES for [4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate is [H]/N=C(\NC(=O)OCC(Cl)(Cl)Cl)c1cccc(CN(C)C(=O)Oc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.

What is the InChIKey of [4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate?

The InChIKey is ISENTGGNYAVTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N4O6S/c1-32(14-16-5-4-6-18(13-16)22(29)31-23(33)37-15-25(26,27)28)24(34)38-19-11-9-17(10-12-19)20-7-2-3-8-21(20)39(30,35)36/h2-13H,14-15H2,1H3,(H2,29,31,33)(H2,30,35,36).

What are the key properties of [4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate?

[4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate has a molecular weight of 613.91 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 173238081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).