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

C21H23FN2O4S — CID 40956733

IUPACN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccccc3F)ccc21
InChIInChI=1S/C21H23FN2O4S/c1-4-11-24-18-10-9-16(12-19(18)28-14-21(2,3)20(24)25)23-29(26,27)13-15-7-5-6-8-17(15)22/h4-10,12,23H,1,11,13-14H2,2-3H3
InChIKeyGICPKSKUQRSSHS-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.71
Rot. Bonds6

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

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide (PubChem CID 40956733) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide
PubChem CID40956733
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccccc3F)ccc21
InChIInChI=1S/C21H23FN2O4S/c1-4-11-24-18-10-9-16(12-19(18)28-14-21(2,3)20(24)25)23-29(26,27)13-15-7-5-6-8-17(15)22/h4-10,12,23H,1,11,13-14H2,2-3H3
InChIKeyGICPKSKUQRSSHS-UHFFFAOYSA-N
XLogP3.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide 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-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide
CID 40956748
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide
CID 40957234
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956512
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40956753
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide
CID 40956523
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-4-nitrobenzenesulfonamide
CID 40956594
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide
CID 40958207
1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956221
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide
CID 40886777
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide
CID 40958195
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide
CID 40886780
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377529

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)-1-(2-fluorophenyl)methanesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide (CID 40956733) is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide is C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccccc3F)ccc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide?
The InChIKey is GICPKSKUQRSSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-4-11-24-18-10-9-16(12-19(18)28-14-21(2,3)20(24)25)23-29(26,27)13-15-7-5-6-8-17(15)22/h4-10,12,23H,1,11,13-14H2,2-3H3.
What are the key properties of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide?
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide has a molecular weight of 418.49 g/mol, XLogP of 3.71, 6 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-8-yl)-1-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 40956733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).