N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide

C22H20N2O4S — CID 40889470

IUPACN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide
SMILESCN1CCOc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2C1=O
InChIInChI=1S/C22H20N2O4S/c1-24-13-14-28-21-12-9-18(15-20(21)22(24)25)23-29(26,27)19-10-7-17(8-11-19)16-5-3-2-4-6-16/h2-12,15,23H,13-14H2,1H3
InChIKeyCEBIPVYROIACRS-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.62
Rot. Bonds4

About N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide

N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide (PubChem CID 40889470) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide
PubChem CID40889470
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide
SMILESCN1CCOc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2C1=O
InChIInChI=1S/C22H20N2O4S/c1-24-13-14-28-21-12-9-18(15-20(21)22(24)25)23-29(26,27)19-10-7-17(8-11-19)16-5-3-2-4-6-16/h2-12,15,23H,13-14H2,1H3
InChIKeyCEBIPVYROIACRS-UHFFFAOYSA-N
XLogP3.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide
CID 44964443
3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 40889445
3-chloro-4-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 40889462
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
CID 40889465
2,3,5,6-tetramethyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 18571603
1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide
CID 71806091
N-(4-oxo-2,3-dihydrochromen-6-yl)benzenesulfonamide
CID 69057035
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4783634
2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 71806552
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-phenoxyacetamide
CID 16826896
2-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 40957925
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide
CID 18571551

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide?
The IUPAC name of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide (CID 40889470) is N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide?
The canonical SMILES for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide is CN1CCOc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2C1=O.
What is the InChIKey of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide?
The InChIKey is CEBIPVYROIACRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-24-13-14-28-21-12-9-18(15-20(21)22(24)25)23-29(26,27)19-10-7-17(8-11-19)16-5-3-2-4-6-16/h2-12,15,23H,13-14H2,1H3.
What are the key properties of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide?
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide is sourced from PubChem (CID 40889470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).