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

C18H20N2O4S2 — CID 40956523

IUPACN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cccs3)ccc21
InChIInChI=1S/C18H20N2O4S2/c1-4-9-20-14-8-7-13(19-26(22,23)16-6-5-10-25-16)11-15(14)24-12-18(2,3)17(20)21/h4-8,10-11,19H,1,9,12H2,2-3H3
InChIKeyVIZKYTDADGKTPP-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.49
Rot. Bonds5

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

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide (PubChem CID 40956523) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide
PubChem CID40956523
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cccs3)ccc21
InChIInChI=1S/C18H20N2O4S2/c1-4-9-20-14-8-7-13(19-26(22,23)16-6-5-10-25-16)11-15(14)24-12-18(2,3)17(20)21/h4-8,10-11,19H,1,9,12H2,2-3H3
InChIKeyVIZKYTDADGKTPP-UHFFFAOYSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide 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-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide (CID 40956523) is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide is C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cccs3)ccc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide?
The InChIKey is VIZKYTDADGKTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-4-9-20-14-8-7-13(19-26(22,23)16-6-5-10-25-16)11-15(14)24-12-18(2,3)17(20)21/h4-8,10-11,19H,1,9,12H2,2-3H3.
What are the key properties of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide?
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide has a molecular weight of 392.50 g/mol, XLogP of 3.49, 5 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)thiophene-2-sulfonamide is sourced from PubChem (CID 40956523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).