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

C22H26N2O4S — CID 40958207

IUPACN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)CCc3ccccc3)cc21
InChIInChI=1S/C22H26N2O4S/c1-4-13-24-19-15-18(10-11-20(19)28-16-22(2,3)21(24)25)23-29(26,27)14-12-17-8-6-5-7-9-17/h4-11,15,23H,1,12-14,16H2,2-3H3
InChIKeyVWGMMDYFOPWMSY-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.61
Rot. Bonds7

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

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide (PubChem CID 40958207) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide
PubChem CID40958207
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)CCc3ccccc3)cc21
InChIInChI=1S/C22H26N2O4S/c1-4-13-24-19-15-18(10-11-20(19)28-16-22(2,3)21(24)25)23-29(26,27)14-12-17-8-6-5-7-9-17/h4-11,15,23H,1,12-14,16H2,2-3H3
InChIKeyVWGMMDYFOPWMSY-UHFFFAOYSA-N
XLogP3.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.61
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-phenylethanesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide (CID 40958207) is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide is C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)CCc3ccccc3)cc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide?
The InChIKey is VWGMMDYFOPWMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-13-24-19-15-18(10-11-20(19)28-16-22(2,3)21(24)25)23-29(26,27)14-12-17-8-6-5-7-9-17/h4-11,15,23H,1,12-14,16H2,2-3H3.
What are the key properties of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide?
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.61, 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-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide is sourced from PubChem (CID 40958207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).