3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

C24H22FN3O4S — CID 42685471

IUPAC3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(N2CCOCC2)=Nc2ccccc2O3)cc1F
InChIInChI=1S/C24H22FN3O4S/c1-16-6-8-18(15-20(16)25)33(29,30)27-17-7-9-22-19(14-17)24(28-10-12-31-13-11-28)26-21-4-2-3-5-23(21)32-22/h2-9,14-15,27H,10-13H2,1H3
InChIKeyVASOWCSIYDKKOS-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.45
Rot. Bonds3

About 3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 42685471) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
PubChem CID42685471
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(N2CCOCC2)=Nc2ccccc2O3)cc1F
InChIInChI=1S/C24H22FN3O4S/c1-16-6-8-18(15-20(16)25)33(29,30)27-17-7-9-22-19(14-17)24(28-10-12-31-13-11-28)26-21-4-2-3-5-23(21)32-22/h2-9,14-15,27H,10-13H2,1H3
InChIKeyVASOWCSIYDKKOS-UHFFFAOYSA-N
XLogP4.45
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (CID 42685471) is 3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(N2CCOCC2)=Nc2ccccc2O3)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is VASOWCSIYDKKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-16-6-8-18(15-20(16)25)33(29,30)27-17-7-9-22-19(14-17)24(28-10-12-31-13-11-28)26-21-4-2-3-5-23(21)32-22/h2-9,14-15,27H,10-13H2,1H3.
What are the key properties of 3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 467.52 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-(6-morpholin-4-ylbenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 42685471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).