N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide

C20H21N3O6S — CID 40956594

IUPACN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C20H21N3O6S/c1-4-11-22-17-10-5-14(12-18(17)29-13-20(2,3)19(22)24)21-30(27,28)16-8-6-15(7-9-16)23(25)26/h4-10,12,21H,1,11,13H2,2-3H3
InChIKeyBREUUYWYCCCOJC-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.33
Rot. Bonds6

About N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide (PubChem CID 40956594) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide
PubChem CID40956594
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C20H21N3O6S/c1-4-11-22-17-10-5-14(12-18(17)29-13-20(2,3)19(22)24)21-30(27,28)16-8-6-15(7-9-16)23(25)26/h4-10,12,21H,1,11,13H2,2-3H3
InChIKeyBREUUYWYCCCOJC-UHFFFAOYSA-N
XLogP3.33
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide (CID 40956594) is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide is C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide?
The InChIKey is BREUUYWYCCCOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-4-11-22-17-10-5-14(12-18(17)29-13-20(2,3)19(22)24)21-30(27,28)16-8-6-15(7-9-16)23(25)26/h4-10,12,21H,1,11,13H2,2-3H3.
What are the key properties of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide?
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide has a molecular weight of 431.47 g/mol, XLogP of 3.33, 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-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 40956594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).