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

C22H28N2O4S — CID 40956296

IUPACN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC)cc1
InChIInChI=1S/C22H28N2O4S/c1-5-7-16-8-11-18(12-9-16)29(26,27)23-17-10-13-19-20(14-17)28-15-22(3,4)21(25)24(19)6-2/h8-14,23H,5-7,15H2,1-4H3
InChIKeyAIWHABOFSMKZLN-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.21
Rot. Bonds6

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

N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide (PubChem CID 40956296) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
PubChem CID40956296
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC)cc1
InChIInChI=1S/C22H28N2O4S/c1-5-7-16-8-11-18(12-9-16)29(26,27)23-17-10-13-19-20(14-17)28-15-22(3,4)21(25)24(19)6-2/h8-14,23H,5-7,15H2,1-4H3
InChIKeyAIWHABOFSMKZLN-UHFFFAOYSA-N
XLogP4.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide?
The IUPAC name of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide (CID 40956296) is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide.
What is the SMILES notation for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide?
The canonical SMILES for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC)cc1.
What is the InChIKey of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide?
The InChIKey is AIWHABOFSMKZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-5-7-16-8-11-18(12-9-16)29(26,27)23-17-10-13-19-20(14-17)28-15-22(3,4)21(25)24(19)6-2/h8-14,23H,5-7,15H2,1-4H3.
What are the key properties of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide?
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide has a molecular weight of 416.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide is sourced from PubChem (CID 40956296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).