N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide

C23H27N3O5S — CID 40958233

IUPACN-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)cc21
InChIInChI=1S/C23H27N3O5S/c1-6-11-26-19-13-18(7-9-20(19)31-14-23(4,5)22(26)28)25-32(29,30)21-10-8-17(12-15(21)2)24-16(3)27/h6-10,12-13,25H,1,11,14H2,2-5H3,(H,24,27)
InChIKeyFUDKOFOIHBQQMJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.69
Rot. Bonds6

About N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide

N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide (PubChem CID 40958233) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide
PubChem CID40958233
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)cc21
InChIInChI=1S/C23H27N3O5S/c1-6-11-26-19-13-18(7-9-20(19)31-14-23(4,5)22(26)28)25-32(29,30)21-10-8-17(12-15(21)2)24-16(3)27/h6-10,12-13,25H,1,11,14H2,2-5H3,(H,24,27)
InChIKeyFUDKOFOIHBQQMJ-UHFFFAOYSA-N
XLogP3.69
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide 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-7-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 40958154
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide
CID 40958195
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378587
1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378582
1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378635
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-7-yl)-2,6-dimethoxybenzamide
CID 40887439
N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide
CID 40957186
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3,4-dimethoxybenzamide
CID 40887498
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956512
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377529
2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide
CID 40887459

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide?
The IUPAC name of N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide (CID 40958233) is N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide?
The canonical SMILES for N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide is C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)cc21.
What is the InChIKey of N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide?
The InChIKey is FUDKOFOIHBQQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-6-11-26-19-13-18(7-9-20(19)31-14-23(4,5)22(26)28)25-32(29,30)21-10-8-17(12-15(21)2)24-16(3)27/h6-10,12-13,25H,1,11,14H2,2-5H3,(H,24,27).
What are the key properties of N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide?
N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide has a molecular weight of 457.55 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide is sourced from PubChem (CID 40958233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).