[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate

C22H27ClF3N3O7S — CID 87697851

IUPAC[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate
SMILESCCCCCN(Cc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)OC(N)=O
InChIInChI=1S/C22H27ClF3N3O7S/c1-3-4-5-8-29(37(31,32)36-21(27)30)14-15-6-7-17(34-10-9-33-2)12-19(15)35-20-18(23)11-16(13-28-20)22(24,25)26/h6-7,11-13H,3-5,8-10,14H2,1-2H3,(H2,27,30)
InChIKeyYGWMAGZNCZLRMD-UHFFFAOYSA-N
MW569.99 g/mol
LogP4.90
Rot. Bonds14

About [[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate

[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate (PubChem CID 87697851) has the molecular formula C22H27ClF3N3O7S and a molecular weight of 569.99 g/mol. Its IUPAC name is [[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate.

Molecular Properties

Compound Name[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate
PubChem CID87697851
Molecular FormulaC22H27ClF3N3O7S
Molecular Weight569.99 g/mol
Exact Mass569.12
IUPAC Name[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate
SMILESCCCCCN(Cc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)OC(N)=O
InChIInChI=1S/C22H27ClF3N3O7S/c1-3-4-5-8-29(37(31,32)36-21(27)30)14-15-6-7-17(34-10-9-33-2)12-19(15)35-20-18(23)11-16(13-28-20)22(24,25)26/h6-7,11-13H,3-5,8-10,14H2,1-2H3,(H2,27,30)
InChIKeyYGWMAGZNCZLRMD-UHFFFAOYSA-N
XLogP4.90
TPSA130.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.99
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate
CID 87698006
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methanol
CID 68552856
2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate
CID 173092601
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid
CID 68548771
2-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonylamino]acetamide
CID 69110718
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-(propan-2-ylsulfamoyl)carbamate
CID 86617786
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate
CID 86617748
2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide
CID 68545429
3-ethoxypropylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate
CID 91587539
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(2-pyridin-4-ylethylsulfamoyl)carbamic acid
CID 91206817
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate
CID 140521790
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide
CID 68549589

Frequently Asked Questions

What is the IUPAC name of [[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate?
The IUPAC name of [[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate (CID 87697851) is [[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate.
What is the SMILES notation for [[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate?
The canonical SMILES for [[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate is CCCCCN(Cc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)OC(N)=O.
What is the InChIKey of [[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate?
The InChIKey is YGWMAGZNCZLRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O7S/c1-3-4-5-8-29(37(31,32)36-21(27)30)14-15-6-7-17(34-10-9-33-2)12-19(15)35-20-18(23)11-16(13-28-20)22(24,25)26/h6-7,11-13H,3-5,8-10,14H2,1-2H3,(H2,27,30).
What are the key properties of [[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate?
[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate has a molecular weight of 569.99 g/mol, XLogP of 4.90, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate is sourced from PubChem (CID 87697851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).