methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen

C19H22F3NO5S2 — CID 161044678

IUPACmethyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen
SMILESCCc1ccc(S(=O)(=O)NCCSc2ccc(OC(F)(F)F)cc2)cc1C(=O)OC.[H][H]
InChIInChI=1S/C19H20F3NO5S2.H2/c1-3-13-4-9-16(12-17(13)18(24)27-2)30(25,26)23-10-11-29-15-7-5-14(6-8-15)28-19(20,21)22;/h4-9,12,23H,3,10-11H2,1-2H3;1H
InChIKeyUBINTLMJVIRZSO-UHFFFAOYSA-N
MW465.52 g/mol
LogP4.25
Rot. Bonds9

About methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen

methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen (PubChem CID 161044678) has the molecular formula C19H22F3NO5S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen
PubChem CID161044678
Molecular FormulaC19H22F3NO5S2
Molecular Weight465.52 g/mol
Exact Mass465.09
IUPAC Namemethyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen
SMILESCCc1ccc(S(=O)(=O)NCCSc2ccc(OC(F)(F)F)cc2)cc1C(=O)OC.[H][H]
InChIInChI=1S/C19H20F3NO5S2.H2/c1-3-13-4-9-16(12-17(13)18(24)27-2)30(25,26)23-10-11-29-15-7-5-14(6-8-15)28-19(20,21)22;/h4-9,12,23H,3,10-11H2,1-2H3;1H
InChIKeyUBINTLMJVIRZSO-UHFFFAOYSA-N
XLogP4.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.25
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

methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
CID 100695565
methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate
CID 69235608
methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate
CID 10340660
N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide
CID 141168989
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
CID 31392089
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
methyl 2-chloro-5-[2-(4-ethylphenoxy)ethylsulfamoyl]benzoate
CID 100557630
methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate
CID 31765421
2-methyl-5-[[4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937146
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate
CID 69421554
N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 18925655

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen?
The IUPAC name of methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen (CID 161044678) is methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen.
What is the SMILES notation for methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen?
The canonical SMILES for methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen is CCc1ccc(S(=O)(=O)NCCSc2ccc(OC(F)(F)F)cc2)cc1C(=O)OC.[H][H].
What is the InChIKey of methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen?
The InChIKey is UBINTLMJVIRZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5S2.H2/c1-3-13-4-9-16(12-17(13)18(24)27-2)30(25,26)23-10-11-29-15-7-5-14(6-8-15)28-19(20,21)22;/h4-9,12,23H,3,10-11H2,1-2H3;1H.
What are the key properties of methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen?
methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen has a molecular weight of 465.52 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen is sourced from PubChem (CID 161044678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).