N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide

C22H27FN2O4S — CID 40957234

IUPACN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccccc3F)ccc21
InChIInChI=1S/C22H27FN2O4S/c1-15(2)12-25-19-10-9-17(11-20(19)29-14-22(3,4)21(25)26)24-30(27,28)13-16-7-5-6-8-18(16)23/h5-11,15,24H,12-14H2,1-4H3
InChIKeyWJGWMKZQUHMFJJ-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.18
Rot. Bonds6

About N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide

N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide (PubChem CID 40957234) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide
PubChem CID40957234
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccccc3F)ccc21
InChIInChI=1S/C22H27FN2O4S/c1-15(2)12-25-19-10-9-17(11-20(19)29-14-22(3,4)21(25)26)24-30(27,28)13-16-7-5-6-8-18(16)23/h5-11,15,24H,12-14H2,1-4H3
InChIKeyWJGWMKZQUHMFJJ-UHFFFAOYSA-N
XLogP4.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-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

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide (CID 40957234) is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide is CC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccccc3F)ccc21.
What is the InChIKey of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide?
The InChIKey is WJGWMKZQUHMFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-15(2)12-25-19-10-9-17(11-20(19)29-14-22(3,4)21(25)26)24-30(27,28)13-16-7-5-6-8-18(16)23/h5-11,15,24H,12-14H2,1-4H3.
What are the key properties of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide?
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide has a molecular weight of 434.53 g/mol, XLogP of 4.18, 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-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 40957234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).