4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

C22H19FN2O5S — CID 40889024

IUPAC4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1F
InChIInChI=1S/C22H19FN2O5S/c1-3-29-20-11-9-15(13-17(20)23)31(27,28)24-14-8-10-19-16(12-14)22(26)25(2)18-6-4-5-7-21(18)30-19/h4-13,24H,3H2,1-2H3
InChIKeyXXFBAFYTWXCFSM-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.41
Rot. Bonds5

About 4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40889024) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40889024
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Name4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1F
InChIInChI=1S/C22H19FN2O5S/c1-3-29-20-11-9-15(13-17(20)23)31(27,28)24-14-8-10-19-16(12-14)22(26)25(2)18-6-4-5-7-21(18)30-19/h4-13,24H,3H2,1-2H3
InChIKeyXXFBAFYTWXCFSM-UHFFFAOYSA-N
XLogP4.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 18571406
N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
CID 26435665
3-chloro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40888970
N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide
CID 40889009
5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889019
N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173599
2,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16837014
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889368
2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 27369569
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide
CID 16809487
4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889046
4-ethoxy-3-fluoro-N-pyrazolo[1,5-a]pyridin-5-ylbenzenesulfonamide
CID 86266899

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (CID 40889024) is 4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is XXFBAFYTWXCFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-3-29-20-11-9-15(13-17(20)23)31(27,28)24-14-8-10-19-16(12-14)22(26)25(2)18-6-4-5-7-21(18)30-19/h4-13,24H,3H2,1-2H3.
What are the key properties of 4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 442.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40889024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).