4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide

C20H23BrN2O4S — CID 40956841

IUPAC4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21
InChIInChI=1S/C20H23BrN2O4S/c1-4-11-23-17-10-7-15(12-18(17)27-13-20(2,3)19(23)24)22-28(25,26)16-8-5-14(21)6-9-16/h5-10,12,22H,4,11,13H2,1-3H3
InChIKeyKZZWWQFQEXQWAG-UHFFFAOYSA-N
MW467.39 g/mol
LogP4.41
Rot. Bonds5

About 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide

4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40956841) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40956841
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21
InChIInChI=1S/C20H23BrN2O4S/c1-4-11-23-17-10-7-15(12-18(17)27-13-20(2,3)19(23)24)22-28(25,26)16-8-5-14(21)6-9-16/h5-10,12,22H,4,11,13H2,1-3H3
InChIKeyKZZWWQFQEXQWAG-UHFFFAOYSA-N
XLogP4.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide (CID 40956841) is 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide is CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21.
What is the InChIKey of 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is KZZWWQFQEXQWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-4-11-23-17-10-7-15(12-18(17)27-13-20(2,3)19(23)24)22-28(25,26)16-8-5-14(21)6-9-16/h5-10,12,22H,4,11,13H2,1-3H3.
What are the key properties of 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 467.39 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40956841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).