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

C21H25BrN2O4S — CID 40957067

IUPAC2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccccc3Br)ccc21
InChIInChI=1S/C21H25BrN2O4S/c1-14(2)12-24-17-10-9-15(11-18(17)28-13-21(3,4)20(24)25)23-29(26,27)19-8-6-5-7-16(19)22/h5-11,14,23H,12-13H2,1-4H3
InChIKeyICWPDIYBXKJRFA-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.66
Rot. Bonds5

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

2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide (PubChem CID 40957067) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
PubChem CID40957067
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccccc3Br)ccc21
InChIInChI=1S/C21H25BrN2O4S/c1-14(2)12-24-17-10-9-15(11-18(17)28-13-21(3,4)20(24)25)23-29(26,27)19-8-6-5-7-16(19)22/h5-11,14,23H,12-13H2,1-4H3
InChIKeyICWPDIYBXKJRFA-UHFFFAOYSA-N
XLogP4.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide (CID 40957067) is 2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide is CC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccccc3Br)ccc21.
What is the InChIKey of 2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide?
The InChIKey is ICWPDIYBXKJRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-14(2)12-24-17-10-9-15(11-18(17)28-13-21(3,4)20(24)25)23-29(26,27)19-8-6-5-7-16(19)22/h5-11,14,23H,12-13H2,1-4H3.
What are the key properties of 2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide?
2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide has a molecular weight of 481.41 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide is sourced from PubChem (CID 40957067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).