N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide

C20H24N2O4S — CID 40957308

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)cc1
InChIInChI=1S/C20H24N2O4S/c1-4-5-14-6-9-16(10-7-14)27(24,25)22-15-8-11-17-18(12-15)26-13-20(2,3)19(23)21-17/h6-12,22H,4-5,13H2,1-3H3,(H,21,23)
InChIKeyZZQKGIWYMSLMMA-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.80
Rot. Bonds5

About N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide (PubChem CID 40957308) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
PubChem CID40957308
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)cc1
InChIInChI=1S/C20H24N2O4S/c1-4-5-14-6-9-16(10-7-14)27(24,25)22-15-8-11-17-18(12-15)26-13-20(2,3)19(23)21-17/h6-12,22H,4-5,13H2,1-3H3,(H,21,23)
InChIKeyZZQKGIWYMSLMMA-UHFFFAOYSA-N
XLogP3.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-8-yl)ethanesulfonamide
CID 40957304
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
CID 40956296
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
CID 40958807
2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40957291
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide
CID 40957361
1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40957483
N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40958782
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-propylbenzenesulfonamide
CID 8844714
4-methyl-N-(3-oxo-4H-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110504134
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956841

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide (CID 40957308) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)cc1.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide?
The InChIKey is ZZQKGIWYMSLMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-4-5-14-6-9-16(10-7-14)27(24,25)22-15-8-11-17-18(12-15)26-13-20(2,3)19(23)21-17/h6-12,22H,4-5,13H2,1-3H3,(H,21,23).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide has a molecular weight of 388.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide is sourced from PubChem (CID 40957308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).