[(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol

C17H15F3N2O6S — CID 118163270

IUPAC[(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
SMILESCc1c([N+](=O)[O-])ccc2c1N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CO)O2
InChIInChI=1S/C17H15F3N2O6S/c1-10-14(22(24)25)5-6-15-16(10)21(8-12(9-23)28-15)29(26,27)13-4-2-3-11(7-13)17(18,19)20/h2-7,12,23H,8-9H2,1H3/t12-/m1/s1
InChIKeyNTSOXPKVIJNODV-GFCCVEGCSA-N
MW432.38 g/mol
LogP2.87
Rot. Bonds4

About [(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol

[(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol (PubChem CID 118163270) has the molecular formula C17H15F3N2O6S and a molecular weight of 432.38 g/mol. Its IUPAC name is [(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
PubChem CID118163270
Molecular FormulaC17H15F3N2O6S
Molecular Weight432.38 g/mol
Exact Mass432.06
IUPAC Name[(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
SMILESCc1c([N+](=O)[O-])ccc2c1N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CO)O2
InChIInChI=1S/C17H15F3N2O6S/c1-10-14(22(24)25)5-6-15-16(10)21(8-12(9-23)28-15)29(26,27)13-4-2-3-11(7-13)17(18,19)20/h2-7,12,23H,8-9H2,1H3/t12-/m1/s1
InChIKeyNTSOXPKVIJNODV-GFCCVEGCSA-N
XLogP2.87
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118163596
[(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 129305227
6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145183655
[2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614799
3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol
CID 138596322
3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 129278375
(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
1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
CID 166991537
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate
CID 122614948
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
[2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118163679
tert-butyl N-[(2R)-2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122633160

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol?
The IUPAC name of [(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol (CID 118163270) is [(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol.
What is the SMILES notation for [(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol?
The canonical SMILES for [(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol is Cc1c([N+](=O)[O-])ccc2c1N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CO)O2.
What is the InChIKey of [(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol?
The InChIKey is NTSOXPKVIJNODV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15F3N2O6S/c1-10-14(22(24)25)5-6-15-16(10)21(8-12(9-23)28-15)29(26,27)13-4-2-3-11(7-13)17(18,19)20/h2-7,12,23H,8-9H2,1H3/t12-/m1/s1.
What are the key properties of [(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol?
[(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol has a molecular weight of 432.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol is sourced from PubChem (CID 118163270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).