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

C22H27N3O6S — CID 40958950

IUPACN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
SMILESCC(C)CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C22H27N3O6S/c1-15(2)10-11-24-19-12-16(8-9-20(19)31-14-22(3,4)21(24)26)23-32(29,30)18-7-5-6-17(13-18)25(27)28/h5-9,12-13,15,23H,10-11,14H2,1-4H3
InChIKeyZNAJTPPHUNQFDC-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.19
Rot. Bonds7

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

N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide (PubChem CID 40958950) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
PubChem CID40958950
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC NameN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
SMILESCC(C)CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C22H27N3O6S/c1-15(2)10-11-24-19-12-16(8-9-20(19)31-14-22(3,4)21(24)26)23-32(29,30)18-7-5-6-17(13-18)25(27)28/h5-9,12-13,15,23H,10-11,14H2,1-4H3
InChIKeyZNAJTPPHUNQFDC-UHFFFAOYSA-N
XLogP4.19
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.19
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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Launch Full Analysis

Related Compounds

N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
CID 40958491
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
CID 40957546
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-3-fluorobenzenesulfonamide
CID 40958345
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 40957981
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 40957581
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40958331
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]propanamide
CID 40887848
4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 40957946
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40957987
3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956799
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 40958310
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide
CID 40956594

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide (CID 40958950) is N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide is CC(C)CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21.
What is the InChIKey of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide?
The InChIKey is ZNAJTPPHUNQFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-15(2)10-11-24-19-12-16(8-9-20(19)31-14-22(3,4)21(24)26)23-32(29,30)18-7-5-6-17(13-18)25(27)28/h5-9,12-13,15,23H,10-11,14H2,1-4H3.
What are the key properties of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide?
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide has a molecular weight of 461.54 g/mol, XLogP of 4.19, 7 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-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 40958950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).