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

C19H13ClN2O4S — CID 40889144

IUPAC4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESO=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C19H13ClN2O4S/c20-12-5-8-14(9-6-12)27(24,25)22-13-7-10-17-15(11-13)19(23)21-16-3-1-2-4-18(16)26-17/h1-11,22H,(H,21,23)
InChIKeyOKNSKNRZTJJMIJ-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.50
Rot. Bonds3

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

4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40889144) has the molecular formula C19H13ClN2O4S and a molecular weight of 400.84 g/mol. Its IUPAC name is 4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40889144
Molecular FormulaC19H13ClN2O4S
Molecular Weight400.84 g/mol
Exact Mass400.03
IUPAC Name4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESO=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C19H13ClN2O4S/c20-12-5-8-14(9-6-12)27(24,25)22-13-7-10-17-15(11-13)19(23)21-16-3-1-2-4-18(16)26-17/h1-11,22H,(H,21,23)
InChIKeyOKNSKNRZTJJMIJ-UHFFFAOYSA-N
XLogP4.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889288
N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide
CID 16801905
4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16826883
5-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiophene-2-sulfonamide
CID 16826884
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40889319
2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889281
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 40889291
4-chloro-N-(1,3-dioxoisoindol-5-yl)benzenesulfonamide
CID 973584
N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 16820512
N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
CID 26435665
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16820519

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (CID 40889144) is 4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is O=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21.
What is the InChIKey of 4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is OKNSKNRZTJJMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O4S/c20-12-5-8-14(9-6-12)27(24,25)22-13-7-10-17-15(11-13)19(23)21-16-3-1-2-4-18(16)26-17/h1-11,22H,(H,21,23).
What are the key properties of 4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 400.84 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40889144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).