6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C18H14F3NO7S — CID 3753876

IUPAC6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(C(=O)O)O2
InChIInChI=1S/C18H14F3NO7S/c19-18(20,21)11-2-1-3-12(8-11)30(27,28)22-9-15(17(25)26)29-14-5-4-10(6-13(14)22)7-16(23)24/h1-6,8,15H,7,9H2,(H,23,24)(H,25,26)
InChIKeyLLRVIIZNKCRMGG-UHFFFAOYSA-N
MW445.37 g/mol
LogP2.37
Rot. Bonds5

About 6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 3753876) has the molecular formula C18H14F3NO7S and a molecular weight of 445.37 g/mol. Its IUPAC name is 6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID3753876
Molecular FormulaC18H14F3NO7S
Molecular Weight445.37 g/mol
Exact Mass445.04
IUPAC Name6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(C(=O)O)O2
InChIInChI=1S/C18H14F3NO7S/c19-18(20,21)11-2-1-3-12(8-11)30(27,28)22-9-15(17(25)26)29-14-5-4-10(6-13(14)22)7-16(23)24/h1-6,8,15H,7,9H2,(H,23,24)(H,25,26)
InChIKeyLLRVIIZNKCRMGG-UHFFFAOYSA-N
XLogP2.37
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-6-(2-methoxy-2-oxoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 1485742
[(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 129305227
6-(carboxymethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 4585465
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
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
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-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162855
3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid
CID 145207503
2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 123989160
[2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614799

Frequently Asked Questions

What is the IUPAC name of 6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 3753876) is 6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(C(=O)O)O2.
What is the InChIKey of 6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is LLRVIIZNKCRMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO7S/c19-18(20,21)11-2-1-3-12(8-11)30(27,28)22-9-15(17(25)26)29-14-5-4-10(6-13(14)22)7-16(23)24/h1-6,8,15H,7,9H2,(H,23,24)(H,25,26).
What are the key properties of 6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 445.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carboxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 3753876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).