4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

C20H16N2O5S — CID 16826883

IUPAC4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C20H16N2O5S/c1-26-14-7-9-15(10-8-14)28(24,25)22-13-6-11-18-16(12-13)20(23)21-17-4-2-3-5-19(17)27-18/h2-12,22H,1H3,(H,21,23)
InChIKeyORTAOIOAEMEDMA-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.85
Rot. Bonds4

About 4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 16826883) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
PubChem CID16826883
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C20H16N2O5S/c1-26-14-7-9-15(10-8-14)28(24,25)22-13-6-11-18-16(12-13)20(23)21-17-4-2-3-5-19(17)27-18/h2-12,22H,1H3,(H,21,23)
InChIKeyORTAOIOAEMEDMA-UHFFFAOYSA-N
XLogP3.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889144
N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide
CID 16801905
N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812416
N-(1,3-dioxoisoindol-5-yl)-4-methoxybenzenesulfonamide
CID 1244571
4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889288
5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide
CID 16826884
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 40889291
2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889246
N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 16820512
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16820519
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40889319
2,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16837014

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (CID 16826883) is 4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1.
What is the InChIKey of 4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is ORTAOIOAEMEDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-26-14-7-9-15(10-8-14)28(24,25)22-13-6-11-18-16(12-13)20(23)21-17-4-2-3-5-19(17)27-18/h2-12,22H,1H3,(H,21,23).
What are the key properties of 4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 396.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 16826883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).