3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C23H22Cl2F3NO7S — CID 147421228

IUPAC3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESCC(C)(OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C[C@H](CCC(=O)O)O2)C(F)(F)F
InChIInChI=1S/C23H22Cl2F3NO7S/c1-22(2,23(26,27)28)36-21(32)10-13-3-7-19-18(9-13)29(12-14(35-19)4-8-20(30)31)37(33,34)15-5-6-16(24)17(25)11-15/h3,5-7,9,11,14H,4,8,10,12H2,1-2H3,(H,30,31)/t14-/m0/s1
InChIKeyDSNBQECGSFLUDR-AWEZNQCLSA-N
MW584.40 g/mol
LogP5.24
Rot. Bonds8

About 3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 147421228) has the molecular formula C23H22Cl2F3NO7S and a molecular weight of 584.40 g/mol. Its IUPAC name is 3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
PubChem CID147421228
Molecular FormulaC23H22Cl2F3NO7S
Molecular Weight584.40 g/mol
Exact Mass583.04
IUPAC Name3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESCC(C)(OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C[C@H](CCC(=O)O)O2)C(F)(F)F
InChIInChI=1S/C23H22Cl2F3NO7S/c1-22(2,23(26,27)28)36-21(32)10-13-3-7-19-18(9-13)29(12-14(35-19)4-8-20(30)31)37(33,34)15-5-6-16(24)17(25)11-15/h3,5-7,9,11,14H,4,8,10,12H2,1-2H3,(H,30,31)/t14-/m0/s1
InChIKeyDSNBQECGSFLUDR-AWEZNQCLSA-N
XLogP5.24
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid with MolForge

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Related Compounds

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 149390020
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 158906434
3-[4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122638022
(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
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethoxyethylsulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 147674314
1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 157441684
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 146802664
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 161258070
tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159480022
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 161127470
3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122637898
tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159941470

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 147421228) is 3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CC(C)(OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C[C@H](CCC(=O)O)O2)C(F)(F)F.
What is the InChIKey of 3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The InChIKey is DSNBQECGSFLUDR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22Cl2F3NO7S/c1-22(2,23(26,27)28)36-21(32)10-13-3-7-19-18(9-13)29(12-14(35-19)4-8-20(30)31)37(33,34)15-5-6-16(24)17(25)11-15/h3,5-7,9,11,14H,4,8,10,12H2,1-2H3,(H,30,31)/t14-/m0/s1.
What are the key properties of 3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 584.40 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 147421228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).