[(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol

C17H16F3NO4S — CID 129305227

IUPAC[(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CO)ccc2O1
InChIInChI=1S/C17H16F3NO4S/c1-11-9-21(15-7-12(10-22)5-6-16(15)25-11)26(23,24)14-4-2-3-13(8-14)17(18,19)20/h2-8,11,22H,9-10H2,1H3/t11-/m1/s1
InChIKeyOHOONALXBVLOBJ-LLVKDONJSA-N
MW387.38 g/mol
LogP3.17
Rot. Bonds3

About [(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol

[(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol (PubChem CID 129305227) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is [(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol.

Molecular Properties

Compound Name[(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
PubChem CID129305227
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name[(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CO)ccc2O1
InChIInChI=1S/C17H16F3NO4S/c1-11-9-21(15-7-12(10-22)5-6-16(15)25-11)26(23,24)14-4-2-3-13(8-14)17(18,19)20/h2-8,11,22H,9-10H2,1H3/t11-/m1/s1
InChIKeyOHOONALXBVLOBJ-LLVKDONJSA-N
XLogP3.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 3753876
ethyl (2S)-6-(2-methoxy-2-oxoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 1485742
2,2-dimethyl-3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 158924329
tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 147067600
(2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 159433577
6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145183655
tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 149383235
4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol
CID 144958535
tert-butyl 2-[(2S)-2-[2-(2-methylpropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 153038085
3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol
CID 138596322
[2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614799
tert-butyl 2-[(2R)-2-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 160866587

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol?
The IUPAC name of [(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol (CID 129305227) is [(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol.
What is the SMILES notation for [(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol?
The canonical SMILES for [(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol is C[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CO)ccc2O1.
What is the InChIKey of [(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol?
The InChIKey is OHOONALXBVLOBJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c1-11-9-21(15-7-12(10-22)5-6-16(15)25-11)26(23,24)14-4-2-3-13(8-14)17(18,19)20/h2-8,11,22H,9-10H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol?
[(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol has a molecular weight of 387.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol is sourced from PubChem (CID 129305227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).