2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate

C17H18ClF3N2O5S — CID 173092601

IUPAC2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate
SMILESCCCc1ccc(OCCOS(N)(=O)=O)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H18ClF3N2O5S/c1-2-3-11-4-5-13(26-6-7-27-29(22,24)25)9-15(11)28-16-14(18)8-12(10-23-16)17(19,20)21/h4-5,8-10H,2-3,6-7H2,1H3,(H2,22,24,25)
InChIKeyVLQIEABWMSKUEC-UHFFFAOYSA-N
MW454.85 g/mol
LogP4.10
Rot. Bonds9

About 2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate

2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate (PubChem CID 173092601) has the molecular formula C17H18ClF3N2O5S and a molecular weight of 454.85 g/mol. Its IUPAC name is 2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate.

Molecular Properties

Compound Name2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate
PubChem CID173092601
Molecular FormulaC17H18ClF3N2O5S
Molecular Weight454.85 g/mol
Exact Mass454.06
IUPAC Name2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate
SMILESCCCc1ccc(OCCOS(N)(=O)=O)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H18ClF3N2O5S/c1-2-3-11-4-5-13(26-6-7-27-29(22,24)25)9-15(11)28-16-14(18)8-12(10-23-16)17(19,20)21/h4-5,8-10H,2-3,6-7H2,1H3,(H2,22,24,25)
InChIKeyVLQIEABWMSKUEC-UHFFFAOYSA-N
XLogP4.10
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.85
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-pentylsulfamoyl] carbamate
CID 87697851
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methanol
CID 68552856
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-(propan-2-ylsulfamoyl)carbamic acid
CID 68548771
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-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol
CID 68550039
4-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propylsulfonyl]thiomorpholine
CID 69121676
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(4-methylphenyl)sulfonylpropanamide
CID 68552961
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]methyl N-(propan-2-ylsulfamoyl)carbamate
CID 86617786
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(2-pyridin-4-ylethylsulfamoyl)carbamic acid
CID 91206817

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate?
The IUPAC name of 2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate (CID 173092601) is 2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate.
What is the SMILES notation for 2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate?
The canonical SMILES for 2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate is CCCc1ccc(OCCOS(N)(=O)=O)cc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate?
The InChIKey is VLQIEABWMSKUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O5S/c1-2-3-11-4-5-13(26-6-7-27-29(22,24)25)9-15(11)28-16-14(18)8-12(10-23-16)17(19,20)21/h4-5,8-10H,2-3,6-7H2,1H3,(H2,22,24,25).
What are the key properties of 2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate?
2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate has a molecular weight of 454.85 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate is sourced from PubChem (CID 173092601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).