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

C22H20N2O4S — CID 16820520

IUPACN-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)CCc3ccccc3)ccc1O2
InChIInChI=1S/C22H20N2O4S/c1-15-7-9-21-19(13-15)23-22(25)18-14-17(8-10-20(18)28-21)24-29(26,27)12-11-16-5-3-2-4-6-16/h2-10,13-14,24H,11-12H2,1H3,(H,23,25)
InChIKeyRHUDNZBSQFVBOZ-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.34
Rot. Bonds5

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

N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide (PubChem CID 16820520) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
PubChem CID16820520
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)CCc3ccccc3)ccc1O2
InChIInChI=1S/C22H20N2O4S/c1-15-7-9-21-19(13-15)23-22(25)18-14-17(8-10-20(18)28-21)24-29(26,27)12-11-16-5-3-2-4-6-16/h2-10,13-14,24H,11-12H2,1H3,(H,23,25)
InChIKeyRHUDNZBSQFVBOZ-UHFFFAOYSA-N
XLogP4.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)-1-phenylmethanesulfonamide
CID 16820522
1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
CID 40889258
N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide
CID 158113712
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 5297680
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16820519
2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947514
2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889246
N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812342
N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812508
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide
CID 40947512
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889144

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide?
The IUPAC name of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide (CID 16820520) is N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide?
The canonical SMILES for N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide is Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)CCc3ccccc3)ccc1O2.
What is the InChIKey of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide?
The InChIKey is RHUDNZBSQFVBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-15-7-9-21-19(13-15)23-22(25)18-14-17(8-10-20(18)28-21)24-29(26,27)12-11-16-5-3-2-4-6-16/h2-10,13-14,24H,11-12H2,1H3,(H,23,25).
What are the key properties of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide?
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide is sourced from PubChem (CID 16820520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).