6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one

C19H18BrF3N2O3S — CID 156743536

IUPAC6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(SNCCc3ccc(OC(F)(F)F)cc3)c(Br)cc2NC1=O
InChIInChI=1S/C19H18BrF3N2O3S/c1-2-15-18(26)25-14-9-13(20)17(10-16(14)27-15)29-24-8-7-11-3-5-12(6-4-11)28-19(21,22)23/h3-6,9-10,15,24H,2,7-8H2,1H3,(H,25,26)
InChIKeyGIMJACJVFKKZDL-UHFFFAOYSA-N
MW491.33 g/mol
LogP5.30
Rot. Bonds7

About 6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one

6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one (PubChem CID 156743536) has the molecular formula C19H18BrF3N2O3S and a molecular weight of 491.33 g/mol. Its IUPAC name is 6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one
PubChem CID156743536
Molecular FormulaC19H18BrF3N2O3S
Molecular Weight491.33 g/mol
Exact Mass490.02
IUPAC Name6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(SNCCc3ccc(OC(F)(F)F)cc3)c(Br)cc2NC1=O
InChIInChI=1S/C19H18BrF3N2O3S/c1-2-15-18(26)25-14-9-13(20)17(10-16(14)27-15)29-24-8-7-11-3-5-12(6-4-11)28-19(21,22)23/h3-6,9-10,15,24H,2,7-8H2,1H3,(H,25,26)
InChIKeyGIMJACJVFKKZDL-UHFFFAOYSA-N
XLogP5.30
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.33
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one (CID 156743536) is 6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one is CCC1Oc2cc(SNCCc3ccc(OC(F)(F)F)cc3)c(Br)cc2NC1=O.
What is the InChIKey of 6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one?
The InChIKey is GIMJACJVFKKZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N2O3S/c1-2-15-18(26)25-14-9-13(20)17(10-16(14)27-15)29-24-8-7-11-3-5-12(6-4-11)28-19(21,22)23/h3-6,9-10,15,24H,2,7-8H2,1H3,(H,25,26).
What are the key properties of 6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one?
6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one has a molecular weight of 491.33 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-7-[2-[4-(trifluoromethoxy)phenyl]ethylamino]sulfanyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 156743536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).