N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide

C28H28BrN3O4S2 — CID 17046688

About N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide

N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide (PubChem CID 17046688) has the molecular formula C28H28BrN3O4S2 and a molecular weight of 614.59 g/mol. Its IUPAC name is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide.

Molecular Properties

• Compound Name: N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
• PubChem CID: 17046688
• Molecular Formula: C28H28BrN3O4S2
• Molecular Weight: 614.59 g/mol
• Exact Mass: 613.07
• IUPAC Name: N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1
• InChI: InChI=1S/C28H28BrN3O4S2/c1-3-17-32(18-4-2)38(34,35)24-13-11-23(12-14-24)30-28(37)31-27(33)25-20-22(29)10-15-26(25)36-19-16-21-8-6-5-7-9-21/h3-15,20H,1-2,16-19H2,(H2,30,31,33,37)
• InChIKey: PBEROSJYAMHWSJ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide?

The IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide (CID 17046688) is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide.

What is the SMILES notation for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide?

The canonical SMILES for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1.

What is the InChIKey of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide?

The InChIKey is PBEROSJYAMHWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O4S2/c1-3-17-32(18-4-2)38(34,35)24-13-11-23(12-14-24)30-28(37)31-27(33)25-20-22(29)10-15-26(25)36-19-16-21-8-6-5-7-9-21/h3-15,20H,1-2,16-19H2,(H2,30,31,33,37).

What are the key properties of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide?

N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide has a molecular weight of 614.59 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17046688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).