N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide

C20H24N2O5S — CID 40958807

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)cc1
InChIInChI=1S/C20H24N2O5S/c1-4-11-26-15-6-8-16(9-7-15)28(24,25)22-14-5-10-18-17(12-14)21-19(23)20(2,3)13-27-18/h5-10,12,22H,4,11,13H2,1-3H3,(H,21,23)
InChIKeyBDSSGSLFCUXVHR-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.63
Rot. Bonds6

About N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide (PubChem CID 40958807) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
PubChem CID40958807
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)cc1
InChIInChI=1S/C20H24N2O5S/c1-4-11-26-15-6-8-16(9-7-15)28(24,25)22-14-5-10-18-17(12-14)21-19(23)20(2,3)13-27-18/h5-10,12,22H,4,11,13H2,1-3H3,(H,21,23)
InChIKeyBDSSGSLFCUXVHR-UHFFFAOYSA-N
XLogP3.63
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide with MolForge

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Related Compounds

N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40958782
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
CID 40957308
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide
CID 40957298
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,5-dimethylbenzenesulfonamide
CID 40958759
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide
CID 40958696
N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110776965
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
CID 40889465
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide
CID 40957304
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40958331
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40957987
ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate
CID 40887756
N-(1H-indazol-6-yl)-4-propoxybenzenesulfonamide
CID 110757658

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide (CID 40958807) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)cc1.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide?
The InChIKey is BDSSGSLFCUXVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-4-11-26-15-6-8-16(9-7-15)28(24,25)22-14-5-10-18-17(12-14)21-19(23)20(2,3)13-27-18/h5-10,12,22H,4,11,13H2,1-3H3,(H,21,23).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 40958807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).