1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate

C27H27ClF3N3O7S — CID 90850958

About 1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate

1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate (PubChem CID 90850958) has the molecular formula C27H27ClF3N3O7S and a molecular weight of 630.04 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate
• PubChem CID: 90850958
• Molecular Formula: C27H27ClF3N3O7S
• Molecular Weight: 630.04 g/mol
• Exact Mass: 629.12
• IUPAC Name: 1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate
• SMILES: COCCOc1ccc(CNC(=O)OS(=O)(=O)NC2CCCc3ccccc32)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C27H27ClF3N3O7S/c1-38-11-12-39-20-10-9-18(24(14-20)40-25-22(28)13-19(16-32-25)27(29,30)31)15-33-26(35)41-42(36,37)34-23-8-4-6-17-5-2-3-7-21(17)23/h2-3,5,7,9-10,13-14,16,23,34H,4,6,8,11-12,15H2,1H3,(H,33,35)
• InChIKey: QJPSBTASRBRLSJ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 125.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.04
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate?

The IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate (CID 90850958) is 1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate.

What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate?

The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate is COCCOc1ccc(CNC(=O)OS(=O)(=O)NC2CCCc3ccccc32)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.

What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate?

The InChIKey is QJPSBTASRBRLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O7S/c1-38-11-12-39-20-10-9-18(24(14-20)40-25-22(28)13-19(16-32-25)27(29,30)31)15-33-26(35)41-42(36,37)34-23-8-4-6-17-5-2-3-7-21(17)23/h2-3,5,7,9-10,13-14,16,23,34H,4,6,8,11-12,15H2,1H3,(H,33,35).

What are the key properties of 1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate?

1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate has a molecular weight of 630.04 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 90850958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).