N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide

C20H20F2N2O4S — CID 40958195

IUPACN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21
InChIInChI=1S/C20H20F2N2O4S/c1-4-9-24-16-11-14(6-7-17(16)28-12-20(2,3)19(24)25)23-29(26,27)18-8-5-13(21)10-15(18)22/h4-8,10-11,23H,1,9,12H2,2-3H3
InChIKeyJZKMABGJMHTTME-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.70
Rot. Bonds5

About N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide (PubChem CID 40958195) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide
PubChem CID40958195
Molecular FormulaC20H20F2N2O4S
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21
InChIInChI=1S/C20H20F2N2O4S/c1-4-9-24-16-11-14(6-7-17(16)28-12-20(2,3)19(24)25)23-29(26,27)18-8-5-13(21)10-15(18)22/h4-8,10-11,23H,1,9,12H2,2-3H3
InChIKeyJZKMABGJMHTTME-UHFFFAOYSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-7-yl)-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide (CID 40958195) is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide is C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide?
The InChIKey is JZKMABGJMHTTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c1-4-9-24-16-11-14(6-7-17(16)28-12-20(2,3)19(24)25)23-29(26,27)18-8-5-13(21)10-15(18)22/h4-8,10-11,23H,1,9,12H2,2-3H3.
What are the key properties of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide?
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide has a molecular weight of 422.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-7-yl)-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 40958195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).