N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide

C21H18N2O4S — CID 16820512

IUPACN-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
SMILESO=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)CCc3ccccc3)cc21
InChIInChI=1S/C21H18N2O4S/c24-21-17-14-16(23-28(25,26)13-12-15-6-2-1-3-7-15)10-11-19(17)27-20-9-5-4-8-18(20)22-21/h1-11,14,23H,12-13H2,(H,22,24)
InChIKeyMDTIVGWEYVJNSI-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.03
Rot. Bonds5

About N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide

N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide (PubChem CID 16820512) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
PubChem CID16820512
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
SMILESO=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)CCc3ccccc3)cc21
InChIInChI=1S/C21H18N2O4S/c24-21-17-14-16(23-28(25,26)13-12-15-6-2-1-3-7-15)10-11-19(17)27-20-9-5-4-8-18(20)22-21/h1-11,14,23H,12-13H2,(H,22,24)
InChIKeyMDTIVGWEYVJNSI-UHFFFAOYSA-N
XLogP4.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide?
The IUPAC name of N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide (CID 16820512) is N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide?
The canonical SMILES for N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide is O=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)CCc3ccccc3)cc21.
What is the InChIKey of N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide?
The InChIKey is MDTIVGWEYVJNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-21-17-14-16(23-28(25,26)13-12-15-6-2-1-3-7-15)10-11-19(17)27-20-9-5-4-8-18(20)22-21/h1-11,14,23H,12-13H2,(H,22,24).
What are the key properties of N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide?
N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide has a molecular weight of 394.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide is sourced from PubChem (CID 16820512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).