2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

C19H12BrClN2O4S — CID 40889281

IUPAC2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESO=C1Nc2cc(Cl)ccc2Oc2ccc(NS(=O)(=O)c3ccccc3Br)cc21
InChIInChI=1S/C19H12BrClN2O4S/c20-14-3-1-2-4-18(14)28(25,26)23-12-6-8-16-13(10-12)19(24)22-15-9-11(21)5-7-17(15)27-16/h1-10,23H,(H,22,24)
InChIKeyONLWVWCTMMCDPE-UHFFFAOYSA-N
MW479.74 g/mol
LogP5.26
Rot. Bonds3

About 2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40889281) has the molecular formula C19H12BrClN2O4S and a molecular weight of 479.74 g/mol. Its IUPAC name is 2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40889281
Molecular FormulaC19H12BrClN2O4S
Molecular Weight479.74 g/mol
Exact Mass477.94
IUPAC Name2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESO=C1Nc2cc(Cl)ccc2Oc2ccc(NS(=O)(=O)c3ccccc3Br)cc21
InChIInChI=1S/C19H12BrClN2O4S/c20-14-3-1-2-4-18(14)28(25,26)23-12-6-8-16-13(10-12)19(24)22-15-9-11(21)5-7-17(15)27-16/h1-10,23H,(H,22,24)
InChIKeyONLWVWCTMMCDPE-UHFFFAOYSA-N
XLogP5.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.74
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide with MolForge

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Related Compounds

4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889288
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889144
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide
CID 40889321
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
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 40889291
3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947707
2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889246
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
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
3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812335

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (CID 40889281) is 2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is O=C1Nc2cc(Cl)ccc2Oc2ccc(NS(=O)(=O)c3ccccc3Br)cc21.
What is the InChIKey of 2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is ONLWVWCTMMCDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN2O4S/c20-14-3-1-2-4-18(14)28(25,26)23-12-6-8-16-13(10-12)19(24)22-15-9-11(21)5-7-17(15)27-16/h1-10,23H,(H,22,24).
What are the key properties of 2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 479.74 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40889281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).