4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide

C16H16N2O4S — CID 97040549

IUPAC4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide
SMILESC[C@H]1Oc2ccccc2CN(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C16H16N2O4S/c1-11-16(19)18(10-12-4-2-3-5-15(12)22-11)13-6-8-14(9-7-13)23(17,20)21/h2-9,11H,10H2,1H3,(H2,17,20,21)/t11-/m1/s1
InChIKeyKNASUDDMYXLHEJ-LLVKDONJSA-N
MW332.38 g/mol
LogP1.65
Rot. Bonds2

About 4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide

4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide (PubChem CID 97040549) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide
PubChem CID97040549
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide
SMILESC[C@H]1Oc2ccccc2CN(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C16H16N2O4S/c1-11-16(19)18(10-12-4-2-3-5-15(12)22-11)13-6-8-14(9-7-13)23(17,20)21/h2-9,11H,10H2,1H3,(H2,17,20,21)/t11-/m1/s1
InChIKeyKNASUDDMYXLHEJ-LLVKDONJSA-N
XLogP1.65
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide (CID 97040549) is 4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide is C[C@H]1Oc2ccccc2CN(c2ccc(S(N)(=O)=O)cc2)C1=O.
What is the InChIKey of 4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide?
The InChIKey is KNASUDDMYXLHEJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-11-16(19)18(10-12-4-2-3-5-15(12)22-11)13-6-8-14(9-7-13)23(17,20)21/h2-9,11H,10H2,1H3,(H2,17,20,21)/t11-/m1/s1.
What are the key properties of 4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide?
4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide has a molecular weight of 332.38 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide is sourced from PubChem (CID 97040549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).