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

C16H15N3O6S — CID 44964443

IUPACN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide
SMILESCN1CCOc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C16H15N3O6S/c1-18-8-9-25-15-7-2-11(10-14(15)16(18)20)17-26(23,24)13-5-3-12(4-6-13)19(21)22/h2-7,10,17H,8-9H2,1H3
InChIKeyULVUIZYMFZMXMI-UHFFFAOYSA-N
MW377.38 g/mol
LogP1.86
Rot. Bonds4

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

N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide (PubChem CID 44964443) has the molecular formula C16H15N3O6S and a molecular weight of 377.38 g/mol. Its IUPAC name is N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide
PubChem CID44964443
Molecular FormulaC16H15N3O6S
Molecular Weight377.38 g/mol
Exact Mass377.07
IUPAC NameN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide
SMILESCN1CCOc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C16H15N3O6S/c1-18-8-9-25-15-7-2-11(10-14(15)16(18)20)17-26(23,24)13-5-3-12(4-6-13)19(21)22/h2-7,10,17H,8-9H2,1H3
InChIKeyULVUIZYMFZMXMI-UHFFFAOYSA-N
XLogP1.86
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide
CID 40889470
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
3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 40889445
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
4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 67263378
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide
CID 44963923
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)cyclopentanecarboxamide
CID 16812651
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4783634
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182857
N-(4-oxo-2,3-dihydrochromen-6-yl)benzenesulfonamide
CID 69057035

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide (CID 44964443) is N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide is CN1CCOc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O.
What is the InChIKey of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide?
The InChIKey is ULVUIZYMFZMXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S/c1-18-8-9-25-15-7-2-11(10-14(15)16(18)20)17-26(23,24)13-5-3-12(4-6-13)19(21)22/h2-7,10,17H,8-9H2,1H3.
What are the key properties of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide?
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide has a molecular weight of 377.38 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-nitrobenzenesulfonamide is sourced from PubChem (CID 44964443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).