3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide

C19H14F3N3O5S — CID 168873979

IUPAC3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide
SMILESCOc1cc2ncc3c(c2cc1F)N(Cc1c(F)cc(S(N)(=O)=O)cc1F)C(=O)OC3
InChIInChI=1S/C19H14F3N3O5S/c1-29-17-5-16-11(4-15(17)22)18-9(6-24-16)8-30-19(26)25(18)7-12-13(20)2-10(3-14(12)21)31(23,27)28/h2-6H,7-8H2,1H3,(H2,23,27,28)
InChIKeyFZEXZRCMUGLHKM-UHFFFAOYSA-N
MW453.40 g/mol
LogP2.96
Rot. Bonds4

About 3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide

3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide (PubChem CID 168873979) has the molecular formula C19H14F3N3O5S and a molecular weight of 453.40 g/mol. Its IUPAC name is 3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide
PubChem CID168873979
Molecular FormulaC19H14F3N3O5S
Molecular Weight453.40 g/mol
Exact Mass453.06
IUPAC Name3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide
SMILESCOc1cc2ncc3c(c2cc1F)N(Cc1c(F)cc(S(N)(=O)=O)cc1F)C(=O)OC3
InChIInChI=1S/C19H14F3N3O5S/c1-29-17-5-16-11(4-15(17)22)18-9(6-24-16)8-30-19(26)25(18)7-12-13(20)2-10(3-14(12)21)31(23,27)28/h2-6H,7-8H2,1H3,(H2,23,27,28)
InChIKeyFZEXZRCMUGLHKM-UHFFFAOYSA-N
XLogP2.96
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide?
The IUPAC name of 3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide (CID 168873979) is 3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide is COc1cc2ncc3c(c2cc1F)N(Cc1c(F)cc(S(N)(=O)=O)cc1F)C(=O)OC3.
What is the InChIKey of 3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide?
The InChIKey is FZEXZRCMUGLHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O5S/c1-29-17-5-16-11(4-15(17)22)18-9(6-24-16)8-30-19(26)25(18)7-12-13(20)2-10(3-14(12)21)31(23,27)28/h2-6H,7-8H2,1H3,(H2,23,27,28).
What are the key properties of 3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide?
3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide has a molecular weight of 453.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(9-fluoro-8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 168873979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).