2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate

C23H29ClF3N3O8S — CID 91329879

About 2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate

2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate (PubChem CID 91329879) has the molecular formula C23H29ClF3N3O8S and a molecular weight of 600.01 g/mol. Its IUPAC name is 2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: 2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate
• PubChem CID: 91329879
• Molecular Formula: C23H29ClF3N3O8S
• Molecular Weight: 600.01 g/mol
• Exact Mass: 599.13
• IUPAC Name: 2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate
• SMILES: CC(C)OCCNS(=O)(=O)OC(=O)NCCCc1ccc(OCCO)cc1Oc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C23H29ClF3N3O8S/c1-15(2)35-10-8-30-39(33,34)38-22(32)28-7-3-4-16-5-6-18(36-11-9-31)13-20(16)37-21-19(24)12-17(14-29-21)23(25,26)27/h5-6,12-15,30-31H,3-4,7-11H2,1-2H3,(H,28,32)
• InChIKey: JWAUOSWHHMRRFD-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 145.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.01
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate?

The IUPAC name of 2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate (CID 91329879) is 2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate.

What is the SMILES notation for 2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate?

The canonical SMILES for 2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate is CC(C)OCCNS(=O)(=O)OC(=O)NCCCc1ccc(OCCO)cc1Oc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate?

The InChIKey is JWAUOSWHHMRRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N3O8S/c1-15(2)35-10-8-30-39(33,34)38-22(32)28-7-3-4-16-5-6-18(36-11-9-31)13-20(16)37-21-19(24)12-17(14-29-21)23(25,26)27/h5-6,12-15,30-31H,3-4,7-11H2,1-2H3,(H,28,32).

What are the key properties of 2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate?

2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate has a molecular weight of 600.01 g/mol, XLogP of 3.84, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yloxyethylsulfamoyl N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]propyl]carbamate is sourced from PubChem (CID 91329879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).