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

C22H26N2O5S — CID 40956753

IUPACN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccc(OC)cc3)ccc21
InChIInChI=1S/C22H26N2O5S/c1-5-12-24-19-11-8-17(13-20(19)29-15-22(2,3)21(24)25)23-30(26,27)14-16-6-9-18(28-4)10-7-16/h5-11,13,23H,1,12,14-15H2,2-4H3
InChIKeySHWGCUWMQWGQKX-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.57
Rot. Bonds7

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

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide (PubChem CID 40956753) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
PubChem CID40956753
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccc(OC)cc3)ccc21
InChIInChI=1S/C22H26N2O5S/c1-5-12-24-19-11-8-17(13-20(19)29-15-22(2,3)21(24)25)23-30(26,27)14-16-6-9-18(28-4)10-7-16/h5-11,13,23H,1,12,14-15H2,2-4H3
InChIKeySHWGCUWMQWGQKX-UHFFFAOYSA-N
XLogP3.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40956489
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-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956512
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40958106
1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
CID 40957929
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 30377507
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-fluorophenyl)methanesulfonamide
CID 40956733
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
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-(4-methoxyphenyl)methanesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide (CID 40956753) is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide is C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccc(OC)cc3)ccc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide?
The InChIKey is SHWGCUWMQWGQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-5-12-24-19-11-8-17(13-20(19)29-15-22(2,3)21(24)25)23-30(26,27)14-16-6-9-18(28-4)10-7-16/h5-11,13,23H,1,12,14-15H2,2-4H3.
What are the key properties of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide?
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide has a molecular weight of 430.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methoxyphenyl)methanesulfonamide is sourced from PubChem (CID 40956753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).