3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid

C18H18FNO5S — CID 146076103

IUPAC3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(CCC(=O)O)cc2)c2cccc(F)c2O1
InChIInChI=1S/C18H18FNO5S/c1-12-11-20(16-4-2-3-15(19)18(16)25-12)26(23,24)14-8-5-13(6-9-14)7-10-17(21)22/h2-6,8-9,12H,7,10-11H2,1H3,(H,21,22)
InChIKeyNTXYBEIVDHMCGN-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.82
Rot. Bonds5

About 3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid

3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid (PubChem CID 146076103) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid
PubChem CID146076103
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(CCC(=O)O)cc2)c2cccc(F)c2O1
InChIInChI=1S/C18H18FNO5S/c1-12-11-20(16-4-2-3-15(19)18(16)25-12)26(23,24)14-8-5-13(6-9-14)7-10-17(21)22/h2-6,8-9,12H,7,10-11H2,1H3,(H,21,22)
InChIKeyNTXYBEIVDHMCGN-UHFFFAOYSA-N
XLogP2.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid (CID 146076103) is 3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid is CC1CN(S(=O)(=O)c2ccc(CCC(=O)O)cc2)c2cccc(F)c2O1.
What is the InChIKey of 3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid?
The InChIKey is NTXYBEIVDHMCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S/c1-12-11-20(16-4-2-3-15(19)18(16)25-12)26(23,24)14-8-5-13(6-9-14)7-10-17(21)22/h2-6,8-9,12H,7,10-11H2,1H3,(H,21,22).
What are the key properties of 3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid?
3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid has a molecular weight of 379.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]propanoic acid is sourced from PubChem (CID 146076103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).