N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide

C22H19FN2O4S — CID 40889087

IUPACN-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCCN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3C)ccc2Oc2ccccc21
InChIInChI=1S/C22H19FN2O4S/c1-3-25-18-6-4-5-7-20(18)29-19-10-9-16(13-17(19)22(25)26)24-30(27,28)21-11-8-15(23)12-14(21)2/h4-13,24H,3H2,1-2H3
InChIKeyHXDGQWJLOAMTJK-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.71
Rot. Bonds4

About N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide

N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 40889087) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide
PubChem CID40889087
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC NameN-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCCN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3C)ccc2Oc2ccccc21
InChIInChI=1S/C22H19FN2O4S/c1-3-25-18-6-4-5-7-20(18)29-19-10-9-16(13-17(19)22(25)26)24-30(27,28)21-11-8-15(23)12-14(21)2/h4-13,24H,3H2,1-2H3
InChIKeyHXDGQWJLOAMTJK-UHFFFAOYSA-N
XLogP4.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide (CID 40889087) is N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide is CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3C)ccc2Oc2ccccc21.
What is the InChIKey of N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is HXDGQWJLOAMTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-3-25-18-6-4-5-7-20(18)29-19-10-9-16(13-17(19)22(25)26)24-30(27,28)21-11-8-15(23)12-14(21)2/h4-13,24H,3H2,1-2H3.
What are the key properties of N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide?
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 426.47 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 40889087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).