[4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate

C18H16F3NO5S — CID 68644333

IUPAC[4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate
SMILESCC(=O)OCC1COc2ccccc2N1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3NO5S/c1-12(23)26-10-13-11-27-16-8-4-3-7-15(16)22(13)28(24,25)17-9-5-2-6-14(17)18(19,20)21/h2-9,13H,10-11H2,1H3
InChIKeyKDCRDKLTQQOXLV-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.22
Rot. Bonds4

About [4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate

[4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate (PubChem CID 68644333) has the molecular formula C18H16F3NO5S and a molecular weight of 415.39 g/mol. Its IUPAC name is [4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate.

Molecular Properties

Compound Name[4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate
PubChem CID68644333
Molecular FormulaC18H16F3NO5S
Molecular Weight415.39 g/mol
Exact Mass415.07
IUPAC Name[4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate
SMILESCC(=O)OCC1COc2ccccc2N1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3NO5S/c1-12(23)26-10-13-11-27-16-8-4-3-7-15(16)22(13)28(24,25)17-9-5-2-6-14(17)18(19,20)21/h2-9,13H,10-11H2,1H3
InChIKeyKDCRDKLTQQOXLV-UHFFFAOYSA-N
XLogP3.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate?
The IUPAC name of [4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate (CID 68644333) is [4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate.
What is the SMILES notation for [4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate?
The canonical SMILES for [4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate is CC(=O)OCC1COc2ccccc2N1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of [4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate?
The InChIKey is KDCRDKLTQQOXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5S/c1-12(23)26-10-13-11-27-16-8-4-3-7-15(16)22(13)28(24,25)17-9-5-2-6-14(17)18(19,20)21/h2-9,13H,10-11H2,1H3.
What are the key properties of [4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate?
[4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate has a molecular weight of 415.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate is sourced from PubChem (CID 68644333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).