N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide

C21H17N3O5S — CID 16801905

IUPACN-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C21H17N3O5S/c1-13(25)22-14-6-9-16(10-7-14)30(27,28)24-15-8-11-19-17(12-15)21(26)23-18-4-2-3-5-20(18)29-19/h2-12,24H,1H3,(H,22,25)(H,23,26)
InChIKeyHEURXKXUFKZACU-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.80
Rot. Bonds4

About N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide

N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide (PubChem CID 16801905) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide
PubChem CID16801905
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC NameN-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C21H17N3O5S/c1-13(25)22-14-6-9-16(10-7-14)30(27,28)24-15-8-11-19-17(12-15)21(26)23-18-4-2-3-5-20(18)29-19/h2-12,24H,1H3,(H,22,25)(H,23,26)
InChIKeyHEURXKXUFKZACU-UHFFFAOYSA-N
XLogP3.80
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.80
H-Bond Donors ≤ 53
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-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40889319
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-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide
CID 40889321
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 5297680
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
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide
CID 40889009
N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide
CID 87972577
N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenyl]acetamide
CID 8841631

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide (CID 16801905) is N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1.
What is the InChIKey of N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide?
The InChIKey is HEURXKXUFKZACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-13(25)22-14-6-9-16(10-7-14)30(27,28)24-15-8-11-19-17(12-15)21(26)23-18-4-2-3-5-20(18)29-19/h2-12,24H,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide?
N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 423.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 16801905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).