N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide

C22H28N2O4S — CID 40956907

IUPACN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)CCc3ccccc3)ccc21
InChIInChI=1S/C22H28N2O4S/c1-4-13-24-19-11-10-18(15-20(19)28-16-22(2,3)21(24)25)23-29(26,27)14-12-17-8-6-5-7-9-17/h5-11,15,23H,4,12-14,16H2,1-3H3
InChIKeyDQJZBVHJXFMFIX-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.83
Rot. Bonds7

About N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide

N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide (PubChem CID 40956907) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide
PubChem CID40956907
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)CCc3ccccc3)ccc21
InChIInChI=1S/C22H28N2O4S/c1-4-13-24-19-11-10-18(15-20(19)28-16-22(2,3)21(24)25)23-29(26,27)14-12-17-8-6-5-7-9-17/h5-11,15,23H,4,12-14,16H2,1-3H3
InChIKeyDQJZBVHJXFMFIX-UHFFFAOYSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide (CID 40956907) is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide is CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)CCc3ccccc3)ccc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide?
The InChIKey is DQJZBVHJXFMFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-4-13-24-19-11-10-18(15-20(19)28-16-22(2,3)21(24)25)23-29(26,27)14-12-17-8-6-5-7-9-17/h5-11,15,23H,4,12-14,16H2,1-3H3.
What are the key properties of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide?
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide has a molecular weight of 416.54 g/mol, XLogP of 3.83, 7 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-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide is sourced from PubChem (CID 40956907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).