N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide

C21H25N3O6S — CID 40958491

IUPACN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C21H25N3O6S/c1-14(2)12-23-18-10-15(8-9-19(18)30-13-21(3,4)20(23)25)22-31(28,29)17-7-5-6-16(11-17)24(26)27/h5-11,14,22H,12-13H2,1-4H3
InChIKeyNFSTUQWWSRRVMZ-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.80
Rot. Bonds6

About N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide

N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide (PubChem CID 40958491) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
PubChem CID40958491
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C21H25N3O6S/c1-14(2)12-23-18-10-15(8-9-19(18)30-13-21(3,4)20(23)25)22-31(28,29)17-7-5-6-16(11-17)24(26)27/h5-11,14,22H,12-13H2,1-4H3
InChIKeyNFSTUQWWSRRVMZ-UHFFFAOYSA-N
XLogP3.80
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.80
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'}

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Related Compounds

N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
CID 40958950
5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide
CID 40958503
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 40957981
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-3-fluorobenzenesulfonamide
CID 40958345
5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-methylbenzenesulfonamide
CID 40958551
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 40958528
2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide
CID 40887646
N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-2-fluorophenyl]acetamide
CID 40957193
4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 40957946
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 40887642
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40957987
2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
CID 40957067

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide (CID 40958491) is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide is CC(C)CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21.
What is the InChIKey of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide?
The InChIKey is NFSTUQWWSRRVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14(2)12-23-18-10-15(8-9-19(18)30-13-21(3,4)20(23)25)22-31(28,29)17-7-5-6-16(11-17)24(26)27/h5-11,14,22H,12-13H2,1-4H3.
What are the key properties of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide?
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide has a molecular weight of 447.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 40958491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).