6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid

C28H28F5N3O6S — CID 145207639

IUPAC6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid
SMILESCCNC(=O)N(C)CCC(=O)O.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cc(F)ccc3F)cc21
InChIInChI=1S/C21H14F5NO3S.C7H14N2O3/c22-15-5-6-18(23)17(12-15)13-4-7-20-19(10-13)27(8-9-30-20)31(28,29)16-3-1-2-14(11-16)21(24,25)26;1-3-8-7(12)9(2)5-4-6(10)11/h1-7,10-12H,8-9H2;3-5H2,1-2H3,(H,8,12)(H,10,11)
InChIKeyKLRFJHLGJZQJLY-UHFFFAOYSA-N
MW629.60 g/mol
LogP5.36
Rot. Bonds7

About 6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid

6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid (PubChem CID 145207639) has the molecular formula C28H28F5N3O6S and a molecular weight of 629.60 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid
PubChem CID145207639
Molecular FormulaC28H28F5N3O6S
Molecular Weight629.60 g/mol
Exact Mass629.16
IUPAC Name6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid
SMILESCCNC(=O)N(C)CCC(=O)O.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cc(F)ccc3F)cc21
InChIInChI=1S/C21H14F5NO3S.C7H14N2O3/c22-15-5-6-18(23)17(12-15)13-4-7-20-19(10-13)27(8-9-30-20)31(28,29)16-3-1-2-14(11-16)21(24,25)26;1-3-8-7(12)9(2)5-4-6(10)11/h1-7,10-12H,8-9H2;3-5H2,1-2H3,(H,8,12)(H,10,11)
InChIKeyKLRFJHLGJZQJLY-UHFFFAOYSA-N
XLogP5.36
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid
CID 145207539
6-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207509
6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207637
4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine
CID 145207553
6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207531
methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine
CID 145207671
6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid
CID 145207487
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol
CID 145207650
6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991320
6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid
CID 145207623
6-[2-chloro-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991382
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207651

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid?
The IUPAC name of 6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid (CID 145207639) is 6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid.
What is the SMILES notation for 6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid?
The canonical SMILES for 6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid is CCNC(=O)N(C)CCC(=O)O.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cc(F)ccc3F)cc21.
What is the InChIKey of 6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid?
The InChIKey is KLRFJHLGJZQJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5NO3S.C7H14N2O3/c22-15-5-6-18(23)17(12-15)13-4-7-20-19(10-13)27(8-9-30-20)31(28,29)16-3-1-2-14(11-16)21(24,25)26;1-3-8-7(12)9(2)5-4-6(10)11/h1-7,10-12H,8-9H2;3-5H2,1-2H3,(H,8,12)(H,10,11).
What are the key properties of 6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid?
6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid has a molecular weight of 629.60 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 145207639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).