[2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid

C23H21BrF3N3O6S2 — CID 134585940

About [2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid

[2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid (PubChem CID 134585940) has the molecular formula C23H21BrF3N3O6S2 and a molecular weight of 636.47 g/mol. Its IUPAC name is [2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid
• PubChem CID: 134585940
• Molecular Formula: C23H21BrF3N3O6S2
• Molecular Weight: 636.47 g/mol
• Exact Mass: 635.00
• IUPAC Name: [2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1c(F)cc(N(Cc2c(F)cccc2CBr)C(=O)O)cc1F
• InChI: InChI=1S/C23H21BrF3N3O6S2/c1-23(2,3)36-22(33)30(19-11-37-12-28-19)38(34,35)20-17(26)7-14(8-18(20)27)29(21(31)32)10-15-13(9-24)5-4-6-16(15)25/h4-8,11-12H,9-10H2,1-3H3,(H,31,32)
• InChIKey: NMTDIDBASMWKBD-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.47
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid?

The IUPAC name of [2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid (CID 134585940) is [2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid.

What is the SMILES notation for [2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid?

The canonical SMILES for [2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid is CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1c(F)cc(N(Cc2c(F)cccc2CBr)C(=O)O)cc1F.

What is the InChIKey of [2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid?

The InChIKey is NMTDIDBASMWKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF3N3O6S2/c1-23(2,3)36-22(33)30(19-11-37-12-28-19)38(34,35)20-17(26)7-14(8-18(20)27)29(21(31)32)10-15-13(9-24)5-4-6-16(15)25/h4-8,11-12H,9-10H2,1-3H3,(H,31,32).

What are the key properties of [2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid?

[2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid has a molecular weight of 636.47 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid is sourced from PubChem (CID 134585940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).